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NCID-ZINC05390532

 MMsINC code: MMs02458455
Type: Neutral
Formula: C9H12N4O5
SMILES:   O=C(NO)CC(NO)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N4O5/c10-6-3-5(1-2-8(6)13(17)18)7(11-15)4-9(14)12-16/h1-3,7,11,15-16H,4,10H2,(H,12,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=110.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -1.32817  SlogP: 0.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113851  Sterimol/B1: 2.81674  Sterimol/B2: 2.99675  Sterimol/B3: 4.10501
  Sterimol/B4: 5.19522  Sterimol/L: 14.5021 
 
 Surface and Volume Properties
  Accessible surface: 448.444  Positive charged surface: 256.821  Negative charged surface: 191.623  Volume: 211.75
  Hydrophobic surface: 130.621  Hydrophilic surface: 317.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: no related molecules available.