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NCID-ZINC01651677

 MMsINC code: MMs02290997
Type: Neutral
Formula: C10H15N5O
SMILES:   OCCCCn1ncc2c1ncnc2NC
InChI:   InChI=1/C10H15N5O/c1-11-9-8-6-14-15(4-2-3-5-16)10(8)13-7-12-9/h6-7,16H,2-5H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=25.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.264 g/mol  logS: -1.53769  SlogP: 0.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555436  Sterimol/B1: 2.43174  Sterimol/B2: 3.93573  Sterimol/B3: 4.29298
  Sterimol/B4: 4.54839  Sterimol/L: 15.7765 
 
 Surface and Volume Properties
  Accessible surface: 460.452  Positive charged surface: 392.455  Negative charged surface: 61.9106  Volume: 215.25
  Hydrophobic surface: 316.187  Hydrophilic surface: 144.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.