MMsINC Database Search


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MMsINC code: MMs01741044

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCc1ccccc1

InChI:

InChI=1/C18H15N3O/c22-18-17-16(14-8-4-5-9-15(14)20-17)19-12-21(18)11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9766 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.25393	SlogP: 3.52617	Reactive groups: 0

Topological Properties
Globularity: 0.0139902	Sterimol/B1: 2.60397	Sterimol/B2: 2.85628	Sterimol/B3: 3.65907
Sterimol/B4: 4.16265	Sterimol/L: 18.1263

Surface and Volume Properties
Accessible surface: 532.223	Positive charged surface: 306.366	Negative charged surface: 220.305	Volume: 281.125
Hydrophobic surface: 434.896	Hydrophilic surface: 97.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.