MMsINC Database Search


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MMsINC code: MMs00946213

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

Oc1cc(ccc1)-c1nc2n(C=CC=N2)c1Nc1ccccc1

InChI:

InChI=1/C18H14N4O/c23-15-9-4-6-13(12-15)16-17(20-14-7-2-1-3-8-14)22-11-5-10-19-18(22)21-16/h1-12,20,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -5.02791	SlogP: 4.1859	Reactive groups: 0

Topological Properties
Globularity: 0.10186	Sterimol/B1: 2.55369	Sterimol/B2: 3.19422	Sterimol/B3: 4.43573
Sterimol/B4: 9.90237	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 535.717	Positive charged surface: 316.712	Negative charged surface: 219.006	Volume: 289.25
Hydrophobic surface: 397.327	Hydrophilic surface: 138.39

Pharmacophoric Properties
Hydrogen bond donors: 2	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.