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NANOSIN-ZINC04718447

 MMsINC code: MMs02209615
Type: Neutral
Formula: C9H10N4O2
SMILES:   O=[N+]([O-])c1cc2nc(n(c2cc1N)C)C
InChI:   InChI=1/C9H10N4O2/c1-5-11-7-4-8(13(14)15)6(10)3-9(7)12(5)2/h3-4H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -2.20199  SlogP: 1.73132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202135  Sterimol/B1: 2.45139  Sterimol/B2: 2.5143  Sterimol/B3: 3.01354
  Sterimol/B4: 5.04491  Sterimol/L: 12.0676 
 
 Surface and Volume Properties
  Accessible surface: 389.993  Positive charged surface: 230.313  Negative charged surface: 159.68  Volume: 184.375
  Hydrophobic surface: 239.277  Hydrophilic surface: 150.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.