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NCID-ZINC05386257

 MMsINC code: MMs02457608
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=C1NC(=O)C2=NCCNC12
InChI:   InChI=1/C6H7N3O2/c10-5-3-4(6(11)9-5)8-2-1-7-3/h3,7H,1-2H2,(H,9,10,11)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.64116  SlogP: -1.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121146  Sterimol/B1: 2.65292  Sterimol/B2: 3.22511  Sterimol/B3: 3.40494
  Sterimol/B4: 4.74256  Sterimol/L: 9.01992 
 
 Surface and Volume Properties
  Accessible surface: 305.178  Positive charged surface: 203.418  Negative charged surface: 101.76  Volume: 129
  Hydrophobic surface: 114.215  Hydrophilic surface: 190.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.