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PUBCHEM-ZINC06131020

 MMsINC code: MMs03551658
Type: Neutral
Formula: C12H19N3O
SMILES:   O(N\C(=C\C(C)C)\C)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H19N3O/c1-8(2)6-11(5)15-16-12-13-9(3)7-10(4)14-12/h6-8,15H,1-5H3/b11-6-

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Potential Energy
Epot(MMFF94)=51.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -2.88046  SlogP: 2.53664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202269  Sterimol/B1: 2.13473  Sterimol/B2: 3.01788  Sterimol/B3: 6.13261
  Sterimol/B4: 6.8021  Sterimol/L: 12.7807 
 
 Surface and Volume Properties
  Accessible surface: 508.513  Positive charged surface: 343.775  Negative charged surface: 164.739  Volume: 236.75
  Hydrophobic surface: 423.157  Hydrophilic surface: 85.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.