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CHEMDIV-ZINC04118102

 MMsINC code: MMs00927837
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(C(=O)c1nnc(N2CCN(CC2)C)c2c1cccc2)C
InChI:   InChI=1/C15H18N4O2/c1-18-7-9-19(10-8-18)14-12-6-4-3-5-11(12)13(16-17-14)15(20)21-2/h3-6H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.81749  SlogP: 1.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606176  Sterimol/B1: 3.57693  Sterimol/B2: 3.58061  Sterimol/B3: 4.0848
  Sterimol/B4: 6.68397  Sterimol/L: 15.4767 
 
 Surface and Volume Properties
  Accessible surface: 524.588  Positive charged surface: 394.958  Negative charged surface: 120.179  Volume: 274.25
  Hydrophobic surface: 436.609  Hydrophilic surface: 87.979
 
 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


MMs00927838
CHEMDIV-ZINC04118102