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ASINEX-ZINC04314089

 MMsINC code: MMs00324851
Type: Neutral
Formula: C14H20N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CCN(C)C)C)C
InChI:   InChI=1/C14H20N6O2/c1-9-8-20-10-11(17(4)14(22)18(5)12(10)21)15-13(20)19(9)7-6-16(2)3/h8H,6-7H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.354 g/mol  logS: -1.60969  SlogP: 0.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052681  Sterimol/B1: 2.45534  Sterimol/B2: 2.58542  Sterimol/B3: 3.93388
  Sterimol/B4: 8.39995  Sterimol/L: 15.6514 
 
 Surface and Volume Properties
  Accessible surface: 545.84  Positive charged surface: 436.901  Negative charged surface: 108.939  Volume: 287.625
  Hydrophobic surface: 433.977  Hydrophilic surface: 111.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00324852
ASINEX-ZINC04314089