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IBS-ZINC02219777

 MMsINC code: MMs01806800
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(C)c1cnc(nc1C)N1CCN(CC1)C
InChI:   InChI=1/C12H18N4O/c1-9-11(10(2)17)8-13-12(14-9)16-6-4-15(3)5-7-16/h8H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -1.48928  SlogP: 0.73942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351017  Sterimol/B1: 2.21643  Sterimol/B2: 2.68796  Sterimol/B3: 3.38374
  Sterimol/B4: 6.1801  Sterimol/L: 14.5057 
 
 Surface and Volume Properties
  Accessible surface: 466.309  Positive charged surface: 388.175  Negative charged surface: 78.1334  Volume: 234.5
  Hydrophobic surface: 402.639  Hydrophilic surface: 63.67
 
 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


MMs01806801
IBS-ZINC02219777