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PUBCHEM-ZINC00621020

 MMsINC code: MMs02714228
Type: Neutral
Formula: C12H19N3O3
SMILES:   O=C1NC(=O)NC=C1NC(=O)C(CCC)CCC
InChI:   InChI=1/C12H19N3O3/c1-3-5-8(6-4-2)10(16)14-9-7-13-12(18)15-11(9)17/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -3.12295  SlogP: 0.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563225  Sterimol/B1: 2.1635  Sterimol/B2: 2.85217  Sterimol/B3: 3.03589
  Sterimol/B4: 9.06358  Sterimol/L: 13.9802 
 
 Surface and Volume Properties
  Accessible surface: 490.7  Positive charged surface: 331.301  Negative charged surface: 159.399  Volume: 243.25
  Hydrophobic surface: 268.242  Hydrophilic surface: 222.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.