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


CHEMBRIDGE-ZINC04600304

 MMsINC code: MMs00772674
Type: Tautomer
Formula: C16H17N5O4
SMILES:   Oc1n[nH]c(C)c1C(C1C(=NNC1=O)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H17N5O4/c1-7-4-5-10(6-11(7)21(24)25)14(12-8(2)17-19-15(12)22)13-9(3)18-20-16(13)23/h4-6,12,14H,1-3H3,(H,19,22)(H2,18,20,23)/t12-,14-/m0/s1

Download   format file 
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)=114.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.3351  SlogP: 1.89414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287083  Sterimol/B1: 3.99358  Sterimol/B2: 4.17564  Sterimol/B3: 5.12679
  Sterimol/B4: 5.80837  Sterimol/L: 12.2768 
 
 Surface and Volume Properties
  Accessible surface: 526.418  Positive charged surface: 278.228  Negative charged surface: 248.19  Volume: 299.5
  Hydrophobic surface: 252.535  Hydrophilic surface: 273.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00772673
CHEMBRIDGE-ZINC04600304