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NCID-ZINC01749270

 MMsINC code: MMs02361676
Type: Ionized
Formula: C9H12N3O+
SMILES:   O=C(C)c1cc(NC(=[NH2+])N)ccc1
InChI:   InChI=1/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.215 g/mol  logS: -2.02282  SlogP: -0.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036235  Sterimol/B1: 2.28149  Sterimol/B2: 2.83909  Sterimol/B3: 3.03672
  Sterimol/B4: 5.87629  Sterimol/L: 11.9163 
 
 Surface and Volume Properties
  Accessible surface: 386.791  Positive charged surface: 258.367  Negative charged surface: 128.424  Volume: 179.125
  Hydrophobic surface: 196.844  Hydrophilic surface: 189.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02361675
NCID-ZINC01749270