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CHEMBLOCK-ZINC00129083

 MMsINC code: MMs00500828
Type: Neutral
Formula: C12H20N4O2
SMILES:   O=C1N(C2N(C3CCCCC3)C(=O)NC2N1C)C
InChI:   InChI=1/C12H20N4O2/c1-14-9-10(15(2)12(14)18)16(11(17)13-9)8-6-4-3-5-7-8/h8-10H,3-7H2,1-2H3,(H,13,17)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=42.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -0.83043  SlogP: 0.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117255  Sterimol/B1: 3.58753  Sterimol/B2: 3.8072  Sterimol/B3: 4.04285
  Sterimol/B4: 5.38814  Sterimol/L: 13.5368 
 
 Surface and Volume Properties
  Accessible surface: 452.905  Positive charged surface: 361.723  Negative charged surface: 91.1819  Volume: 241.375
  Hydrophobic surface: 346.872  Hydrophilic surface: 106.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.