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NCID-ZINC01638997

 MMsINC code: MMs02281338
Type: Neutral
Formula: C10H16N4O3
SMILES:   O=C1N=C(N)C=CN1CC(=O)NCCCCO
InChI:   InChI=1/C10H16N4O3/c11-8-3-5-14(10(17)13-8)7-9(16)12-4-1-2-6-15/h3,5,15H,1-2,4,6-7H2,(H,12,16)(H2,11,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.88139  SlogP: -0.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047418  Sterimol/B1: 2.58367  Sterimol/B2: 2.63705  Sterimol/B3: 4.08913
  Sterimol/B4: 4.7784  Sterimol/L: 17.4068 
 
 Surface and Volume Properties
  Accessible surface: 487.649  Positive charged surface: 352.84  Negative charged surface: 134.809  Volume: 224
  Hydrophobic surface: 249.893  Hydrophilic surface: 237.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.