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PUBCHEM-ZINC06293977

 MMsINC code: MMs03661564
Type: Neutral
Formula: C17H19N5O
SMILES:   O=C(N(Cc1[nH]ccn1)C(C)(C)C)c1nc2c(cc1)cncc2
InChI:   InChI=1/C17H19N5O/c1-17(2,3)22(11-15-19-8-9-20-15)16(23)14-5-4-12-10-18-7-6-13(12)21-14/h4-10H,11H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -2.09391  SlogP: 3.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144324  Sterimol/B1: 2.16835  Sterimol/B2: 3.67728  Sterimol/B3: 5.12322
  Sterimol/B4: 6.82776  Sterimol/L: 13.3735 
 
 Surface and Volume Properties
  Accessible surface: 510.11  Positive charged surface: 360.185  Negative charged surface: 145.067  Volume: 298.625
  Hydrophobic surface: 384.812  Hydrophilic surface: 125.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.