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PUBCHEM-ZINC06923151

 MMsINC code: MMs03903457
Type: Neutral
Formula: C10H12N4
SMILES:   n1cc(N=NC2C=CCNC2)ccc1
InChI:   InChI=1/C10H12N4/c1-3-9(7-11-5-1)13-14-10-4-2-6-12-8-10/h1-5,7,10,12H,6,8H2/b14-13+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -0.61728  SlogP: 1.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498483  Sterimol/B1: 3.00622  Sterimol/B2: 3.08386  Sterimol/B3: 3.1887
  Sterimol/B4: 4.03332  Sterimol/L: 13.6919 
 
 Surface and Volume Properties
  Accessible surface: 414.168  Positive charged surface: 312.15  Negative charged surface: 102.018  Volume: 188.75
  Hydrophobic surface: 321.172  Hydrophilic surface: 92.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03903458
PUBCHEM-ZINC06923151