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NCID-ZINC01631131

 MMsINC code: MMs02276186
Type: Neutral
Formula: C18H23N7O2
SMILES:   O=[N+]([O-])c1ccc(-n2ncc3c2nc(nc3NCCN(CC)CC)C)cc1
InChI:   InChI=1/C18H23N7O2/c1-4-23(5-2)11-10-19-17-16-12-20-24(18(16)22-13(3)21-17)14-6-8-15(9-7-14)25(26)27/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.429 g/mol  logS: -4.49538  SlogP: 2.78582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286439  Sterimol/B1: 2.88757  Sterimol/B2: 3.62126  Sterimol/B3: 4.33108
  Sterimol/B4: 6.07712  Sterimol/L: 20.2561 
 
 Surface and Volume Properties
  Accessible surface: 662.687  Positive charged surface: 426.698  Negative charged surface: 230.944  Volume: 349.5
  Hydrophobic surface: 483.935  Hydrophilic surface: 178.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02276187
NCID-ZINC01631131