MMsINC Database Search


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MMsINC code: MMs02164708

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C18H13N3O/c22-18-15(14-8-4-5-9-16(14)21-18)10-13-11-19-17(20-13)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0629 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.43548	SlogP: 3.5694	Reactive groups: 0

Topological Properties
Globularity: 3.92483e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 3.11767
Sterimol/B4: 6.82126	Sterimol/L: 16.7674

Surface and Volume Properties
Accessible surface: 518.872	Positive charged surface: 293.66	Negative charged surface: 225.212	Volume: 279.875
Hydrophobic surface: 420.441	Hydrophilic surface: 98.431

Pharmacophoric Properties
Hydrogen bond donors: 3	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.