MMsINC Database Search


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MMsINC code: MMs02093892

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(NC)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-19-18(22)15-12-20-17(14-10-6-3-7-11-14)21-16(15)13-8-4-2-5-9-13/h2-12H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.504 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.51471	SlogP: 3.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0350932	Sterimol/B1: 2.56301	Sterimol/B2: 2.91631	Sterimol/B3: 3.37027
Sterimol/B4: 8.75414	Sterimol/L: 14.6327

Surface and Volume Properties
Accessible surface: 535.076	Positive charged surface: 350.579	Negative charged surface: 177.16	Volume: 287.125
Hydrophobic surface: 480.947	Hydrophilic surface: 54.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.