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NCID-ZINC01635838

 MMsINC code: MMs02279501
Type: Neutral
Formula: C9H9N3O3
SMILES:   O=C1N(C)C(=O)N(c2[n+]([O-])cccc12)C
InChI:   InChI=1/C9H9N3O3/c1-10-7-6(4-3-5-12(7)15)8(13)11(2)9(10)14/h3-5H,1-2H3

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Potential Energy
Epot(MMFF94)=35.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -1.11233  SlogP: -0.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024732  Sterimol/B1: 2.06067  Sterimol/B2: 2.37516  Sterimol/B3: 2.37524
  Sterimol/B4: 7.22053  Sterimol/L: 10.8259 
 
 Surface and Volume Properties
  Accessible surface: 367.075  Positive charged surface: 239.841  Negative charged surface: 127.234  Volume: 178.75
  Hydrophobic surface: 264.569  Hydrophilic surface: 102.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.