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PUBCHEM-ZINC05852712

 MMsINC code: MMs03417754
Type: Neutral
Formula: C14H17N5O2
SMILES:   O(CC=C)c1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C14H17N5O2/c1-2-5-21-13-11-12(17-14(15)18-13)19(8-16-11)10-4-3-9(6-10)7-20/h2-4,8-10,20H,1,5-7H2,(H2,15,17,18)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.323 g/mol  logS: -2.95681  SlogP: 1.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420503  Sterimol/B1: 2.34688  Sterimol/B2: 3.59999  Sterimol/B3: 3.63055
  Sterimol/B4: 7.23915  Sterimol/L: 17.6394 
 
 Surface and Volume Properties
  Accessible surface: 548.93  Positive charged surface: 400.064  Negative charged surface: 148.866  Volume: 270.125
  Hydrophobic surface: 270.123  Hydrophilic surface: 278.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.