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NCID-ZINC04878580

 MMsINC code: MMs02411647
Type: Neutral
Formula: C11H17N5O3
SMILES:   O=C1NC=Nc2n(cnc12)CCN(CCO)CCO
InChI:   InChI=1/C11H17N5O3/c17-5-3-15(4-6-18)1-2-16-8-14-9-10(16)12-7-13-11(9)19/h7-8,17-18H,1-6H2,(H,12,13,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -0.54295  SlogP: -1.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881553  Sterimol/B1: 2.84888  Sterimol/B2: 3.39923  Sterimol/B3: 4.37821
  Sterimol/B4: 6.03924  Sterimol/L: 13.8535 
 
 Surface and Volume Properties
  Accessible surface: 489.456  Positive charged surface: 396.876  Negative charged surface: 92.5798  Volume: 245
  Hydrophobic surface: 272.035  Hydrophilic surface: 217.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02411648
NCID-ZINC04878580