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PUBCHEM-ZINC03869445

 MMsINC code: MMs03078558
Type: Neutral
Formula: C9H13N5O3
SMILES:   O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)C)N
InChI:   InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -1.29815  SlogP: -2.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497777  Sterimol/B1: 2.77908  Sterimol/B2: 3.34858  Sterimol/B3: 3.82278
  Sterimol/B4: 4.97988  Sterimol/L: 13.5427 
 
 Surface and Volume Properties
  Accessible surface: 430.178  Positive charged surface: 322.762  Negative charged surface: 107.416  Volume: 205.25
  Hydrophobic surface: 121.457  Hydrophilic surface: 308.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.