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NCID-ZINC04808180

 MMsINC code: MMs02409160
Type: Neutral
Formula: C10H11N5O
SMILES:   Oc1nn(C)c(N)c1N=Nc1ccccc1
InChI:   InChI=1/C10H11N5O/c1-15-9(11)8(10(16)14-15)13-12-7-5-3-2-4-6-7/h2-6H,11H2,1H3,(H,14,16)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -1.58918  SlogP: 2.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065618  Sterimol/B1: 2.17797  Sterimol/B2: 2.50806  Sterimol/B3: 3.95812
  Sterimol/B4: 4.61203  Sterimol/L: 14.3886 
 
 Surface and Volume Properties
  Accessible surface: 440.05  Positive charged surface: 276.046  Negative charged surface: 164.004  Volume: 203
  Hydrophobic surface: 308.558  Hydrophilic surface: 131.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.