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NCID-ZINC01659478

 MMsINC code: MMs02297085
Type: Neutral
Formula: C15H19N5OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)CN1CCCCC1
InChI:   InChI=1/C15H19N5OS/c21-13-7-3-2-6-12(13)10-16-20-14(17-18-15(20)22)11-19-8-4-1-5-9-19/h2-3,6-7,10,21H,1,4-5,8-9,11H2,(H,18,22)/b16-10+

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Potential Energy
Epot(MMFF94)=84.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.417 g/mol  logS: -3.59972  SlogP: 2.4069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115143  Sterimol/B1: 2.76504  Sterimol/B2: 3.53707  Sterimol/B3: 4.79757
  Sterimol/B4: 7.42026  Sterimol/L: 14.2454 
 
 Surface and Volume Properties
  Accessible surface: 567.9  Positive charged surface: 362.538  Negative charged surface: 205.363  Volume: 301.625
  Hydrophobic surface: 422.932  Hydrophilic surface: 144.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02297086
NCID-ZINC01659478