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ENAMINE-ZINC05263228

 MMsINC code: MMs01604570
Type: Tautomer
Formula: C14H20N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)N1CCCC1)C)C
InChI:   InChI=1/C14H19N5O3/c1-9(12(20)18-6-4-5-7-18)19-8-15-11-10(19)13(21)17(3)14(22)16(11)2/h8-9H,4-7H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.346 g/mol  logS: -1.61011  SlogP: 0.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906156  Sterimol/B1: 1.99851  Sterimol/B2: 4.08858  Sterimol/B3: 5.45868
  Sterimol/B4: 6.02131  Sterimol/L: 15.1142 
 
 Surface and Volume Properties
  Accessible surface: 532.937  Positive charged surface: 433.914  Negative charged surface: 99.0228  Volume: 287.25
  Hydrophobic surface: 375.048  Hydrophilic surface: 157.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01604569
ENAMINE-ZINC05263228