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IFLAB-ZINC04341587

 MMsINC code: MMs02045135
Type: Neutral
Formula: C4H6N3O4PS
SMILES:   s1ccnc1NC(=O)NP(O)(O)=O
InChI:   InChI=1/C4H6N3O4PS/c8-3(7-12(9,10)11)6-4-5-1-2-13-4/h1-2H,(H4,5,6,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-97.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.149 g/mol  logS: -0.34196  SlogP: -0.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442919  Sterimol/B1: 2.52264  Sterimol/B2: 3.00628  Sterimol/B3: 3.18065
  Sterimol/B4: 4.70344  Sterimol/L: 12.8778 
 
 Surface and Volume Properties
  Accessible surface: 375.142  Positive charged surface: 192.893  Negative charged surface: 182.249  Volume: 160.125
  Hydrophobic surface: 147.007  Hydrophilic surface: 228.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.