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IBS-ZINC06669680

 MMsINC code: MMs01965041
Type: Neutral
Formula: C9H8N4O4S
SMILES:   s1nc2c(n1)ccc(NC(C(O)=O)C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H8N4O4S/c1-4(9(14)15)10-6-3-2-5-7(12-18-11-5)8(6)13(16)17/h2-4,10H,1H3,(H,14,15)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.253 g/mol  logS: -2.80437  SlogP: 1.4845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845076  Sterimol/B1: 2.19906  Sterimol/B2: 3.47569  Sterimol/B3: 3.84346
  Sterimol/B4: 5.84477  Sterimol/L: 13.7267 
 
 Surface and Volume Properties
  Accessible surface: 430.335  Positive charged surface: 224.488  Negative charged surface: 205.847  Volume: 208.5
  Hydrophobic surface: 121.606  Hydrophilic surface: 308.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01965042
IBS-ZINC06669680