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PUBCHEM-ZINC05973832

 MMsINC code: MMs03469390
Type: Neutral
Formula: C10H13N5O4
SMILES:   O=C1N=C(Nc2n(cc(c12)C(=O)N)CC(O)CO)N
InChI:   InChI=1/C10H13N5O4/c11-7(18)5-2-15(1-4(17)3-16)8-6(5)9(19)14-10(12)13-8/h2,4,16-17H,1,3H2,(H2,11,18)(H3,12,13,14,19)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=21.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.63419  SlogP: -1.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581834  Sterimol/B1: 2.58074  Sterimol/B2: 3.38374  Sterimol/B3: 3.71415
  Sterimol/B4: 7.82314  Sterimol/L: 12.8484 
 
 Surface and Volume Properties
  Accessible surface: 455.931  Positive charged surface: 306.095  Negative charged surface: 149.836  Volume: 225.5
  Hydrophobic surface: 107.866  Hydrophilic surface: 348.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.