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ASINEX-ZINC04314102

 MMsINC code: MMs00324863
Type: Neutral
Formula: C15H22N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CCN(C)C)C)C
InChI:   InChI=1/C15H22N6O2/c1-9-10(2)21-11-12(18(5)15(23)19(6)13(11)22)16-14(21)20(9)8-7-17(3)4/h7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -1.91585  SlogP: 1.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549363  Sterimol/B1: 2.51019  Sterimol/B2: 2.63715  Sterimol/B3: 4.00595
  Sterimol/B4: 8.60692  Sterimol/L: 15.6861 
 
 Surface and Volume Properties
  Accessible surface: 563.629  Positive charged surface: 454.745  Negative charged surface: 108.884  Volume: 306
  Hydrophobic surface: 460.969  Hydrophilic surface: 102.66
 
 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


MMs00324864
ASINEX-ZINC04314102