MMsINC Database Search


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MMsINC code: MMs00520582

Type: Neutral
Formula: C₁₇H₁₂N₄O

SMILES:

o1cccc1-c1nnc(n1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C17H12N4O/c1-2-5-13(6-3-1)16-19-20-17(15-7-4-12-22-15)21(16)14-8-10-18-11-9-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.786 kcal/mol

Physical Properties
Molecular Weight: 288.31 g/mol	logS: -5.38188	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0651188	Sterimol/B1: 3.20754	Sterimol/B2: 3.88279	Sterimol/B3: 4.30303
Sterimol/B4: 5.55336	Sterimol/L: 14.8946

Surface and Volume Properties
Accessible surface: 504.228	Positive charged surface: 289.821	Negative charged surface: 214.407	Volume: 272.75
Hydrophobic surface: 450.056	Hydrophilic surface: 54.172

Pharmacophoric Properties
Hydrogen bond donors: 0	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.