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ASINEX-ZINC04314088

 MMsINC code: MMs00324849
Type: Neutral
Formula: C15H22N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CCCN(C)C)C)C
InChI:   InChI=1/C15H22N6O2/c1-10-9-21-11-12(18(4)15(23)19(5)13(11)22)16-14(21)20(10)8-6-7-17(2)3/h9H,6-8H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -1.81146  SlogP: 1.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05388  Sterimol/B1: 2.43357  Sterimol/B2: 2.81532  Sterimol/B3: 4.41384
  Sterimol/B4: 8.51999  Sterimol/L: 16.4686 
 
 Surface and Volume Properties
  Accessible surface: 576.952  Positive charged surface: 465.457  Negative charged surface: 111.495  Volume: 305.375
  Hydrophobic surface: 463.667  Hydrophilic surface: 113.285
 
 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


MMs00324850
ASINEX-ZINC04314088