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CHEMBLOCK-ZINC02491716

 MMsINC code: MMs00532166
Type: Neutral
Formula: C12H20N4O2
SMILES:   O=C(NCCCC)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C12H20N4O2/c1-2-3-5-14-11(17)12(18)15-6-4-8-16-9-7-13-10-16/h7,9-10H,2-6,8H2,1H3,(H,14,17)(H,15,18)

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Potential Energy
Epot(MMFF94)=22.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -1.47422  SlogP: 0.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242022  Sterimol/B1: 3.33697  Sterimol/B2: 3.38232  Sterimol/B3: 3.40261
  Sterimol/B4: 3.76456  Sterimol/L: 19.8244 
 
 Surface and Volume Properties
  Accessible surface: 543.501  Positive charged surface: 416.876  Negative charged surface: 126.625  Volume: 257
  Hydrophobic surface: 376.788  Hydrophilic surface: 166.713
 
 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: no related molecules available.