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NCID-ZINC01761167

 MMsINC code: MMs02367367
Type: Neutral
Formula: C14H20N3OP
SMILES:   P1(=O)(n2nnc3c2cccc3)C(C)(C)C(C)C1(C)C
InChI:   InChI=1/C14H20N3OP/c1-10-13(2,3)19(18,14(10,4)5)17-12-9-7-6-8-11(12)15-16-17/h6-10H,1-5H3/t10-,19-

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Potential Energy
Epot(MMFF94)=139.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.308 g/mol  logS: -2.53553  SlogP: 2.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178587  Sterimol/B1: 3.2482  Sterimol/B2: 4.15172  Sterimol/B3: 4.70087
  Sterimol/B4: 4.71532  Sterimol/L: 13.587 
 
 Surface and Volume Properties
  Accessible surface: 468.428  Positive charged surface: 254.356  Negative charged surface: 204.623  Volume: 265.75
  Hydrophobic surface: 324.868  Hydrophilic surface: 143.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.