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CHEMBLOCK-ZINC04170289

 MMsINC code: MMs00544433
Type: Neutral
Formula: C10H7N5O5
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)c1[nH]ncc1[N+](=O)[O-]
InChI:   InChI=1/C10H7N5O5/c16-10(9-8(15(19)20)5-11-13-9)12-6-2-1-3-7(4-6)14(17)18/h1-5H,(H,11,13)(H,12,16)

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Potential Energy
Epot(MMFF94)=76.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.196 g/mol  logS: -3.52429  SlogP: 1.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240087  Sterimol/B1: 2.11996  Sterimol/B2: 2.52123  Sterimol/B3: 3.25069
  Sterimol/B4: 5.90161  Sterimol/L: 14.8945 
 
 Surface and Volume Properties
  Accessible surface: 446.585  Positive charged surface: 191.971  Negative charged surface: 254.614  Volume: 212.375
  Hydrophobic surface: 199.39  Hydrophilic surface: 247.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.