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APOLLO-ZINC00239618

 MMsINC code: MMs00048555
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN1CCNCC1
InChI:   InChI=1/C11H15N3O2/c15-14(16)11-3-1-10(2-4-11)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.96234  SlogP: 1.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114451  Sterimol/B1: 2.40012  Sterimol/B2: 3.70591  Sterimol/B3: 4.24397
  Sterimol/B4: 4.39705  Sterimol/L: 13.496 
 
 Surface and Volume Properties
  Accessible surface: 430.017  Positive charged surface: 284.78  Negative charged surface: 145.237  Volume: 210.875
  Hydrophobic surface: 308.308  Hydrophilic surface: 121.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00048556
APOLLO-ZINC00239618