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CHEMSTAR-ZINC04045568

 MMsINC code: MMs01089458
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=[N+]([O-])c1ccccc1NCCCN
InChI:   InChI=1/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.8647  SlogP: 1.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234036  Sterimol/B1: 2.38469  Sterimol/B2: 2.5526  Sterimol/B3: 2.57524
  Sterimol/B4: 6.74062  Sterimol/L: 13.36 
 
 Surface and Volume Properties
  Accessible surface: 410.982  Positive charged surface: 249.094  Negative charged surface: 161.888  Volume: 186.25
  Hydrophobic surface: 258.471  Hydrophilic surface: 152.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs01089459
CHEMSTAR-ZINC04045568