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NCID-ZINC01580431

 MMsINC code: MMs02238033
Type: Neutral
Formula: C9H10N6O4
SMILES:   O=[N+]([O-])c1nccn1CCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N6O4/c16-14(17)8-10-2-6-12(8)4-1-5-13-7-3-11-9(13)15(18)19/h2-3,6-7H,1,4-5H2

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Potential Energy
Epot(MMFF94)=69.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.217 g/mol  logS: -3.16139  SlogP: 1.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101144  Sterimol/B1: 2.09739  Sterimol/B2: 3.69577  Sterimol/B3: 4.11763
  Sterimol/B4: 5.92728  Sterimol/L: 12.4955 
 
 Surface and Volume Properties
  Accessible surface: 450.849  Positive charged surface: 243.389  Negative charged surface: 207.46  Volume: 217.75
  Hydrophobic surface: 216.188  Hydrophilic surface: 234.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.