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NCID-ZINC01724187

 MMsINC code: MMs02348206
Type: Neutral
Formula: C9H13N3O2
SMILES:   O(C(=O)c1cnc(nc1)N(C)C)CC
InChI:   InChI=1/C9H13N3O2/c1-4-14-8(13)7-5-10-9(11-6-7)12(2)3/h5-6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.52583  SlogP: 0.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017508  Sterimol/B1: 2.37602  Sterimol/B2: 2.51346  Sterimol/B3: 2.81806
  Sterimol/B4: 5.11939  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 426.295  Positive charged surface: 368.375  Negative charged surface: 57.9192  Volume: 193.375
  Hydrophobic surface: 342.482  Hydrophilic surface: 83.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.