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PUBCHEM-ZINC02000800

 MMsINC code: MMs02843103
Type: Neutral
Formula: C10H15N3O2
SMILES:   O(CC(O)CNC(N)=N)c1ccccc1
InChI:   InChI=1/C10H15N3O2/c11-10(12)13-6-8(14)7-15-9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H4,11,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.56029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -1.55326  SlogP: -0.09063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238034  Sterimol/B1: 2.28653  Sterimol/B2: 3.39594  Sterimol/B3: 3.4157
  Sterimol/B4: 4.40385  Sterimol/L: 15.6781 
 
 Surface and Volume Properties
  Accessible surface: 453.352  Positive charged surface: 295.906  Negative charged surface: 157.446  Volume: 205.625
  Hydrophobic surface: 257.852  Hydrophilic surface: 195.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02843104
PUBCHEM-ZINC02000800