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CHEMBRIDGE-ZINC04046656

 MMsINC code: MMs00760766
Type: Neutral
Formula: C12H18N4O3
SMILES:   OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N4O3/c17-8-5-14-11-9-10(1-2-12(11)16(18)19)15-6-3-13-4-7-15/h1-2,9,13-14,17H,3-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -1.61222  SlogP: 0.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440955  Sterimol/B1: 3.0687  Sterimol/B2: 3.15449  Sterimol/B3: 3.71339
  Sterimol/B4: 6.51818  Sterimol/L: 13.9796 
 
 Surface and Volume Properties
  Accessible surface: 486.587  Positive charged surface: 348.633  Negative charged surface: 137.954  Volume: 245.375
  Hydrophobic surface: 306.562  Hydrophilic surface: 180.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00760767
CHEMBRIDGE-ZINC04046656