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IBS-ZINC04777191

 MMsINC code: MMs01892763
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N)C
InChI:   InChI=1/C9H11N3O/c1-5-2-7-6(8(13)3-5)4-11-9(10)12-7/h4-5H,2-3H2,1H3,(H2,10,11,12)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.85097  SlogP: 0.82377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495305  Sterimol/B1: 2.51011  Sterimol/B2: 2.79045  Sterimol/B3: 3.04506
  Sterimol/B4: 5.74673  Sterimol/L: 11.7167 
 
 Surface and Volume Properties
  Accessible surface: 365.456  Positive charged surface: 267.321  Negative charged surface: 98.135  Volume: 169
  Hydrophobic surface: 194.127  Hydrophilic surface: 171.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.