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PUBCHEM-ZINC05502231

 MMsINC code: MMs03289361
Type: Neutral
Formula: C10H13N5O
SMILES:   O(CC)c1cc2[nH]c(nc2cc1)N=C(N)N
InChI:   InChI=1/C10H13N5O/c1-2-16-6-3-4-7-8(5-6)14-10(13-7)15-9(11)12/h3-5H,2H2,1H3,(H5,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.425632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -3.13397  SlogP: 0.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396093  Sterimol/B1: 2.79479  Sterimol/B2: 3.12521  Sterimol/B3: 3.12877
  Sterimol/B4: 5.09295  Sterimol/L: 15.865 
 
 Surface and Volume Properties
  Accessible surface: 448.293  Positive charged surface: 309.561  Negative charged surface: 138.732  Volume: 204.875
  Hydrophobic surface: 216.866  Hydrophilic surface: 231.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03289362
PUBCHEM-ZINC05502231