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CHEMBRIDGE-ZINC02331993

 MMsINC code: MMs00707446
Type: Neutral
Formula: C12H18N6O2
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)CN1CCN(CC1)C)C
InChI:   InChI=1/C12H18N6O2/c1-16-3-5-18(6-4-16)7-8-13-9-10(14-8)17(2)12(20)15-11(9)19/h3-7H2,1-2H3,(H,13,14)(H,15,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -0.65031  SlogP: -0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935826  Sterimol/B1: 2.24728  Sterimol/B2: 2.82981  Sterimol/B3: 4.46926
  Sterimol/B4: 6.4346  Sterimol/L: 14.8687 
 
 Surface and Volume Properties
  Accessible surface: 502.374  Positive charged surface: 418.389  Negative charged surface: 83.9854  Volume: 253.5
  Hydrophobic surface: 324.648  Hydrophilic surface: 177.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00707447
CHEMBRIDGE-ZINC02331993