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PUBCHEM-ZINC06524228

 MMsINC code: MMs03782317
Type: Neutral
Formula: C9H10N4O3S
SMILES:   S1CC(OC1CO)N1C=C(C#N)C(=NC1=O)N
InChI:   InChI=1/C9H10N4O3S/c10-1-5-2-13(9(15)12-8(5)11)6-4-17-7(3-14)16-6/h2,6-7,14H,3-4H2,(H2,11,12,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=46.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.27 g/mol  logS: -1.73706  SlogP: -0.405416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932604  Sterimol/B1: 2.82162  Sterimol/B2: 2.86975  Sterimol/B3: 4.16274
  Sterimol/B4: 5.06885  Sterimol/L: 13.3411 
 
 Surface and Volume Properties
  Accessible surface: 430.94  Positive charged surface: 275.579  Negative charged surface: 155.362  Volume: 213
  Hydrophobic surface: 157.473  Hydrophilic surface: 273.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.