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PUBCHEM-ZINC05930719

 MMsINC code: MMs03449338
Type: Neutral
Formula: C18H15N7O3
SMILES:   O(c1c(cc([N+](=O)[O-])cc1C)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H15N7O3/c1-10-7-14(25(26)27)8-11(2)15(10)28-18-23-16(20)22-17(24-18)21-13-5-3-12(9-19)4-6-13/h3-8H,1-2H3,(H3,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.364 g/mol  logS: -6.84143  SlogP: 3.38642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086625  Sterimol/B1: 2.15759  Sterimol/B2: 2.2806  Sterimol/B3: 6.2152
  Sterimol/B4: 6.36759  Sterimol/L: 19.5498 
 
 Surface and Volume Properties
  Accessible surface: 632.137  Positive charged surface: 337.134  Negative charged surface: 295.003  Volume: 333.5
  Hydrophobic surface: 344.25  Hydrophilic surface: 287.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.