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CHEMBRIDGE-ZINC02345329

 MMsINC code: MMs00707791
Type: Neutral
Formula: C14H20N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C\C=C\C)N1CCNCC1)C
InChI:   InChI=1/C14H20N6O2/c1-3-4-7-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-8-5-15-6-9-19/h3-4,15H,5-9H2,1-2H3,(H,17,21,22)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.354 g/mol  logS: -2.06588  SlogP: 0.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151521  Sterimol/B1: 2.44256  Sterimol/B2: 2.51008  Sterimol/B3: 4.62158
  Sterimol/B4: 8.83969  Sterimol/L: 13.128 
 
 Surface and Volume Properties
  Accessible surface: 534.243  Positive charged surface: 424.681  Negative charged surface: 109.562  Volume: 285.625
  Hydrophobic surface: 340.261  Hydrophilic surface: 193.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00707792
CHEMBRIDGE-ZINC02345329