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CHEMBRIDGE-ZINC00380549

 MMsINC code: MMs00611480
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCC(C)C)C
InChI:   InChI=1/C12H18N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h7-8H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.24775  SlogP: 1.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680679  Sterimol/B1: 2.24806  Sterimol/B2: 3.82899  Sterimol/B3: 4.28612
  Sterimol/B4: 5.76949  Sterimol/L: 13.6851 
 
 Surface and Volume Properties
  Accessible surface: 475.762  Positive charged surface: 376.422  Negative charged surface: 99.3403  Volume: 244.375
  Hydrophobic surface: 345.484  Hydrophilic surface: 130.278
 
 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.