logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00402859

 MMsINC code: MMs02676358
Type: Neutral
Formula: C10H12N4O4
SMILES:   O1C(CO)C(O)CC1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=54.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -1.01904  SlogP: -0.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786864  Sterimol/B1: 2.22353  Sterimol/B2: 2.81154  Sterimol/B3: 4.18558
  Sterimol/B4: 4.85549  Sterimol/L: 13.3355 
 
 Surface and Volume Properties
  Accessible surface: 440.577  Positive charged surface: 322.368  Negative charged surface: 118.208  Volume: 214.125
  Hydrophobic surface: 194.172  Hydrophilic surface: 246.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.