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ASINEX-ZINC02273202

 MMsINC code: MMs00267113
Type: Neutral
Formula: C14H19N7O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC#N)N1CCN(CC1)C)C
InChI:   InChI=1/C14H19N7O2/c1-18-6-8-20(9-7-18)13-16-11-10(21(13)5-3-4-15)12(22)17-14(23)19(11)2/h3,5-9H2,1-2H3,(H,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.353 g/mol  logS: -1.62949  SlogP: 0.114584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950507  Sterimol/B1: 2.00882  Sterimol/B2: 3.17863  Sterimol/B3: 4.07238
  Sterimol/B4: 10.6996  Sterimol/L: 14.5532 
 
 Surface and Volume Properties
  Accessible surface: 546.128  Positive charged surface: 432.74  Negative charged surface: 113.387  Volume: 291.125
  Hydrophobic surface: 325.51  Hydrophilic surface: 220.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00267114
ASINEX-ZINC02273202