MMsINC Database Search


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MMsINC code: MMs01677763

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC[NH+](C)C

InChI:

InChI=1/C14H18N4O2/c1-17(2)8-7-15-13(19)9-18-10-16-12-6-4-3-5-11(12)14(18)20/h3-6,10H,7-9H2,1-2H3,(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1524 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.02781	SlogP: -0.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0480135	Sterimol/B1: 2.66755	Sterimol/B2: 2.68737	Sterimol/B3: 3.8294
Sterimol/B4: 6.66409	Sterimol/L: 16.4088

Surface and Volume Properties
Accessible surface: 528.521	Positive charged surface: 396.605	Negative charged surface: 131.916	Volume: 272.375
Hydrophobic surface: 362.732	Hydrophilic surface: 165.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01677762
ENAMINE-ZINC06584642