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NCID-ZINC04877754

 MMsINC code: MMs02411481
Type: Neutral
Formula: C14H23N5O
SMILES:   O=C1NC=Nc2n(cnc12)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H23N5O/c1-4-18(5-2)8-6-7-11(3)19-10-17-12-13(19)15-9-16-14(12)20/h9-11H,4-8H2,1-3H3,(H,15,16,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -2.3332  SlogP: 2.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740629  Sterimol/B1: 2.29809  Sterimol/B2: 3.00251  Sterimol/B3: 4.75596
  Sterimol/B4: 6.61865  Sterimol/L: 15.8094 
 
 Surface and Volume Properties
  Accessible surface: 546.668  Positive charged surface: 405.296  Negative charged surface: 141.372  Volume: 282.125
  Hydrophobic surface: 341.449  Hydrophilic surface: 205.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02411482
NCID-ZINC04877754