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NCID-ZINC01866298

 MMsINC code: MMs02375290
Type: Neutral
Formula: C14H20N4O
SMILES:   O=C1NN=C(NCCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C14H20N4O/c1-3-18(4-2)10-9-15-13-11-7-5-6-8-12(11)14(19)17-16-13/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -2.58498  SlogP: 1.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054571  Sterimol/B1: 2.84086  Sterimol/B2: 2.99838  Sterimol/B3: 4.3877
  Sterimol/B4: 6.25248  Sterimol/L: 15.091 
 
 Surface and Volume Properties
  Accessible surface: 516.961  Positive charged surface: 354.722  Negative charged surface: 162.239  Volume: 265.5
  Hydrophobic surface: 357.969  Hydrophilic surface: 158.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02375291
NCID-ZINC01866298