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PUBCHEM-ZINC04203753

 MMsINC code: MMs03099763
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1NCCCNC1
InChI:   InChI=1/C11H15N3O2/c15-14(16)10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-13H,1,6-8H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.03316  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125594  Sterimol/B1: 2.32336  Sterimol/B2: 2.65816  Sterimol/B3: 4.34524
  Sterimol/B4: 4.63251  Sterimol/L: 13.5396 
 
 Surface and Volume Properties
  Accessible surface: 426.876  Positive charged surface: 274.853  Negative charged surface: 152.023  Volume: 210.125
  Hydrophobic surface: 299.653  Hydrophilic surface: 127.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099764
PUBCHEM-ZINC04203753