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CHEMDIV-ZINC00339867

 MMsINC code: MMs00849521
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2N(C)C(=O)NC2N1CC)CC
InChI:   InChI=1/C9H16N4O2/c1-4-12-6-7(11(3)8(14)10-6)13(5-2)9(12)15/h6-7H,4-5H2,1-3H3,(H,10,14)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.01371  SlogP: 0.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131621  Sterimol/B1: 2.55768  Sterimol/B2: 3.57338  Sterimol/B3: 4.12511
  Sterimol/B4: 5.53844  Sterimol/L: 11.2109 
 
 Surface and Volume Properties
  Accessible surface: 408.241  Positive charged surface: 305.332  Negative charged surface: 102.909  Volume: 203
  Hydrophobic surface: 258.614  Hydrophilic surface: 149.627
 
 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.