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PUBCHEM-ZINC03800793

 MMsINC code: MMs03076652
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(n2nncc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -0.1401  SlogP: -0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10959  Sterimol/B1: 2.80598  Sterimol/B2: 3.63541  Sterimol/B3: 4.2847
  Sterimol/B4: 6.08645  Sterimol/L: 14.2018 
 
 Surface and Volume Properties
  Accessible surface: 490.063  Positive charged surface: 308.86  Negative charged surface: 181.202  Volume: 252.5
  Hydrophobic surface: 270.442  Hydrophilic surface: 219.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.