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PUBCHEM-ZINC05782951

 MMsINC code: MMs03384131
Type: Neutral
Formula: C10H15N3O
SMILES:   O(CCN=C(N)N)c1ccccc1C
InChI:   InChI=1/C10H15N3O/c1-8-4-2-3-5-9(8)14-7-6-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.91627  SlogP: 0.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894545  Sterimol/B1: 2.04875  Sterimol/B2: 3.09879  Sterimol/B3: 3.84833
  Sterimol/B4: 6.51822  Sterimol/L: 13.0455 
 
 Surface and Volume Properties
  Accessible surface: 435.539  Positive charged surface: 311.027  Negative charged surface: 124.512  Volume: 198.375
  Hydrophobic surface: 292.892  Hydrophilic surface: 142.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03384132
PUBCHEM-ZINC05782951