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PUBCHEM-ZINC01628503

 MMsINC code: MMs02816757
Type: Neutral
Formula: C14H19N7O5
SMILES:   O=C(NCCn1c(ncc1[N+](=O)[O-])C)CCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C14H19N7O5/c1-11-17-10-13(20(23)24)19(11)9-6-15-12(22)4-2-3-7-18-8-5-16-14(18)21(25)26/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,22)

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Potential Energy
Epot(MMFF94)=58.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.35 g/mol  logS: -3.11946  SlogP: 1.72392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274705  Sterimol/B1: 2.39077  Sterimol/B2: 3.01215  Sterimol/B3: 3.2105
  Sterimol/B4: 7.72663  Sterimol/L: 19.4036 
 
 Surface and Volume Properties
  Accessible surface: 624.036  Positive charged surface: 375.499  Negative charged surface: 248.538  Volume: 318.625
  Hydrophobic surface: 369.609  Hydrophilic surface: 254.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.