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OAKWOOD-ZINC04298900

 MMsINC code: MMs02552480
Type: Ionized
Formula: C9H14N3O+
SMILES:   O(C)c1cc(ccc1)CNC(=[NH2+])N
InChI:   InChI=1/C9H13N3O/c1-13-8-4-2-3-7(5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -1.70497  SlogP: -0.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827102  Sterimol/B1: 2.46571  Sterimol/B2: 3.01679  Sterimol/B3: 3.50269
  Sterimol/B4: 5.81471  Sterimol/L: 12.7985 
 
 Surface and Volume Properties
  Accessible surface: 410.883  Positive charged surface: 319.345  Negative charged surface: 91.5378  Volume: 186.75
  Hydrophobic surface: 247.587  Hydrophilic surface: 163.296
 
 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:


MMs02552479
OAKWOOD-ZINC04298900