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PUBCHEM-ZINC05604417

 MMsINC code: MMs03322026
Type: Neutral
Formula: C10H12N4O
SMILES:   OC1(N(N=CC1)C(N)=N)c1ccccc1
InChI:   InChI=1/C10H12N4O/c11-9(12)14-10(15,6-7-13-14)8-4-2-1-3-5-8/h1-5,7,15H,6H2,(H3,11,12)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -1.69641  SlogP: 0.72817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264155  Sterimol/B1: 3.06614  Sterimol/B2: 3.67389  Sterimol/B3: 4.01361
  Sterimol/B4: 5.13356  Sterimol/L: 10.4951 
 
 Surface and Volume Properties
  Accessible surface: 393.339  Positive charged surface: 257.872  Negative charged surface: 135.466  Volume: 194.25
  Hydrophobic surface: 222.866  Hydrophilic surface: 170.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.