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PUBCHEM-ZINC05973829

 MMsINC code: MMs03469387
Type: Neutral
Formula: C11H13N5O3
SMILES:   O=C1N=C(Nc2n(cc(c12)C#N)CC(O)CCO)N
InChI:   InChI=1/C11H13N5O3/c12-3-6-4-16(5-7(18)1-2-17)9-8(6)10(19)15-11(13)14-9/h4,7,17-18H,1-2,5H2,(H3,13,14,15,19)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -0.93477  SlogP: -0.750116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703844  Sterimol/B1: 2.85886  Sterimol/B2: 3.25752  Sterimol/B3: 3.77973
  Sterimol/B4: 7.57028  Sterimol/L: 13.7664 
 
 Surface and Volume Properties
  Accessible surface: 473.461  Positive charged surface: 306.254  Negative charged surface: 167.207  Volume: 232.5
  Hydrophobic surface: 146.761  Hydrophilic surface: 326.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.