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NCID-ZINC01696441

 MMsINC code: MMs02327196
Type: Neutral
Formula: C14H13N5O2
SMILES:   O(C(=O)c1ccc(cc1)Cn1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C14H13N5O2/c1-21-14(20)10-4-2-9(3-5-10)6-19-8-18-11-12(15)16-7-17-13(11)19/h2-5,7-8H,6H2,1H3,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.54772  SlogP: 1.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102136  Sterimol/B1: 2.85007  Sterimol/B2: 3.05394  Sterimol/B3: 4.38785
  Sterimol/B4: 6.05297  Sterimol/L: 15.3992 
 
 Surface and Volume Properties
  Accessible surface: 514.536  Positive charged surface: 382.041  Negative charged surface: 132.495  Volume: 260.125
  Hydrophobic surface: 312.006  Hydrophilic surface: 202.53
 
 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: no related molecules available.