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PUBCHEM-ZINC04818453

 MMsINC code: MMs03174712
Type: Neutral
Formula: C15H17N5O
SMILES:   O=C1NC(=NN=C1C)NCCc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C15H17N5O/c1-9-3-4-13-12(7-9)11(8-17-13)5-6-16-15-18-14(21)10(2)19-20-15/h3-4,7-8,17H,5-6H2,1-2H3,(H2,16,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -3.37384  SlogP: 1.47009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809783  Sterimol/B1: 2.13426  Sterimol/B2: 2.86724  Sterimol/B3: 4.54804
  Sterimol/B4: 8.11049  Sterimol/L: 15.9975 
 
 Surface and Volume Properties
  Accessible surface: 541.874  Positive charged surface: 339.814  Negative charged surface: 197.563  Volume: 273.75
  Hydrophobic surface: 352.358  Hydrophilic surface: 189.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.