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PUBCHEM-ZINC03947560

 MMsINC code: MMs03085018
Type: Neutral
Formula: C10H13N5O4
SMILES:   O=C1NC(=Nc2ncc(nc12)C(O)C(O)C(O)C)N
InChI:   InChI=1/C10H13N5O4/c1-3(16)6(17)7(18)4-2-12-8-5(13-4)9(19)15-10(11)14-8/h2-3,6-7,16-18H,1H3,(H3,11,12,14,15,19)/t3-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: 0.06737  SlogP: -1.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563947  Sterimol/B1: 2.5205  Sterimol/B2: 3.16629  Sterimol/B3: 4.17775
  Sterimol/B4: 5.57682  Sterimol/L: 14.8766 
 
 Surface and Volume Properties
  Accessible surface: 454.627  Positive charged surface: 307.262  Negative charged surface: 147.366  Volume: 222.125
  Hydrophobic surface: 123.222  Hydrophilic surface: 331.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.