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IFLAB-ZINC04243467

 MMsINC code: MMs02028506
Type: Neutral
Formula: C12H13N5O2
SMILES:   OC(=O)C1CCN(CC1)c1ncnc2nccnc12
InChI:   InChI=1/C12H13N5O2/c18-12(19)8-1-5-17(6-2-8)11-9-10(15-7-16-11)14-4-3-13-9/h3-4,7-8H,1-2,5-6H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.269 g/mol  logS: -1.36737  SlogP: 0.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502318  Sterimol/B1: 2.53548  Sterimol/B2: 2.74691  Sterimol/B3: 3.50422
  Sterimol/B4: 7.25701  Sterimol/L: 13.7207 
 
 Surface and Volume Properties
  Accessible surface: 450.708  Positive charged surface: 354.746  Negative charged surface: 95.9622  Volume: 229
  Hydrophobic surface: 251.449  Hydrophilic surface: 199.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02028507
IFLAB-ZINC04243467