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PUBCHEM-ZINC04239469

 MMsINC code: MMs03106909
Type: Neutral
Formula: C16H17N5O
SMILES:   O(C)c1cc(ccc1)-c1cncnc1NCCc1[nH]cnc1
InChI:   InChI=1/C16H17N5O/c1-22-14-4-2-3-12(7-14)15-9-18-11-21-16(15)19-6-5-13-8-17-10-20-13/h2-4,7-11H,5-6H2,1H3,(H,17,20)(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.346 g/mol  logS: -3.45873  SlogP: 2.52987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669209  Sterimol/B1: 2.36684  Sterimol/B2: 3.07673  Sterimol/B3: 4.50294
  Sterimol/B4: 8.28829  Sterimol/L: 16.9267 
 
 Surface and Volume Properties
  Accessible surface: 559.129  Positive charged surface: 441.25  Negative charged surface: 113.44  Volume: 285.875
  Hydrophobic surface: 428.158  Hydrophilic surface: 130.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03106910
PUBCHEM-ZINC04239469