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MDPI-ZINC01597604

 MMsINC code: MMs02175835
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C(N\N=C\c1ccc(cc1)C)N
InChI:   InChI=1/C9H11N3O/c1-7-2-4-8(5-3-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+

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Potential Energy
Epot(MMFF94)=22.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -2.19138  SlogP: 0.99722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00614505  Sterimol/B1: 2.1039  Sterimol/B2: 2.5123  Sterimol/B3: 2.95943
  Sterimol/B4: 4.85906  Sterimol/L: 13.7727 
 
 Surface and Volume Properties
  Accessible surface: 395.157  Positive charged surface: 241.706  Negative charged surface: 153.451  Volume: 176.375
  Hydrophobic surface: 231.789  Hydrophilic surface: 163.368
 
 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


MMs02175836
MDPI-ZINC01597604