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NCID-ZINC01666498

 MMsINC code: MMs02302706
Type: Tautomer
Formula: C7H9N5
SMILES:   n1n(c2N=CN(C)C(=N)c2c1)C
InChI:   InChI=1/C7H9N5/c1-11-4-9-7-5(6(11)8)3-10-12(7)2/h3-4,8H,1-2H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -0.82381  SlogP: 0.70987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445008  Sterimol/B1: 2.18383  Sterimol/B2: 3.19861  Sterimol/B3: 3.64966
  Sterimol/B4: 4.78079  Sterimol/L: 10.891 
 
 Surface and Volume Properties
  Accessible surface: 346.532  Positive charged surface: 277.372  Negative charged surface: 69.16  Volume: 156.625
  Hydrophobic surface: 239.808  Hydrophilic surface: 106.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02302705
NCID-ZINC01666498