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CHEMBRIDGE-ZINC00356439

 MMsINC code: MMs00609338
Type: Neutral
Formula: C10H18N4O2
SMILES:   O=C1NC2N(CCC)C(=O)NC2N1CCC
InChI:   InChI=1/C10H18N4O2/c1-3-5-13-7-8(12-9(13)15)14(6-4-2)10(16)11-7/h7-8H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.28 g/mol  logS: -0.52324  SlogP: 0.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905989  Sterimol/B1: 2.55006  Sterimol/B2: 4.28094  Sterimol/B3: 4.46814
  Sterimol/B4: 4.80778  Sterimol/L: 13.9909 
 
 Surface and Volume Properties
  Accessible surface: 449.683  Positive charged surface: 324.585  Negative charged surface: 125.098  Volume: 220.5
  Hydrophobic surface: 265.956  Hydrophilic surface: 183.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.