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PUBCHEM-ZINC06051046

 MMsINC code: MMs03515551
Type: Neutral
Formula: C11H18N4O3
SMILES:   O=C1N(CCCC)C(=O)N(C2NC(=O)NC12)CC
InChI:   InChI=1/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -1.34327  SlogP: 0.0781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890343  Sterimol/B1: 2.9311  Sterimol/B2: 3.65175  Sterimol/B3: 4.32126
  Sterimol/B4: 5.20122  Sterimol/L: 13.5392 
 
 Surface and Volume Properties
  Accessible surface: 457.845  Positive charged surface: 324.475  Negative charged surface: 133.371  Volume: 234
  Hydrophobic surface: 266.248  Hydrophilic surface: 191.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.