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PUBCHEM-ZINC06091401

 MMsINC code: MMs03537404
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(=O)NN
InChI:   InChI=1/C10H12N4O6/c11-13-8(18)3-1-5(16)12-10-14(3)9-7(20-10)6(17)4(2-15)19-9/h1,4,6-7,9,15,17H,2,11H2,(H,13,18)/t4-,6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=82.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -1.11069  SlogP: -3.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123055  Sterimol/B1: 2.74209  Sterimol/B2: 3.88407  Sterimol/B3: 4.24832
  Sterimol/B4: 6.00013  Sterimol/L: 12.232 
 
 Surface and Volume Properties
  Accessible surface: 456.04  Positive charged surface: 298.317  Negative charged surface: 157.723  Volume: 224.25
  Hydrophobic surface: 135.97  Hydrophilic surface: 320.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.