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PUBCHEM-ZINC05384009

 MMsINC code: MMs03253901
Type: Neutral
Formula: C10H17N3O
SMILES:   O=C(NCCCn1ccnc1)C(C)C
InChI:   InChI=1/C10H17N3O/c1-9(2)10(14)12-4-3-6-13-7-5-11-8-13/h5,7-9H,3-4,6H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.266 g/mol  logS: -0.66835  SlogP: 1.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612345  Sterimol/B1: 2.02599  Sterimol/B2: 3.28371  Sterimol/B3: 3.32528
  Sterimol/B4: 4.93004  Sterimol/L: 15.0011 
 
 Surface and Volume Properties
  Accessible surface: 447.013  Positive charged surface: 343.535  Negative charged surface: 103.478  Volume: 207
  Hydrophobic surface: 331.756  Hydrophilic surface: 115.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.