MMsINC Database Search


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MMsINC code: MMs00595558

Type: Neutral
Formula: C₁₄H₁₀N₄O

SMILES:

O(c1cc2nc[nH]c2cc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H10N4O/c1-3-11-13(17-7-15-11)5-9(1)19-10-2-4-12-14(6-10)18-8-16-12/h1-8H,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0221 kcal/mol

Physical Properties
Molecular Weight: 250.261 g/mol	logS: -4.00699	SlogP: 3.2315	Reactive groups: 0

Topological Properties
Globularity: 0.0642171	Sterimol/B1: 2.40946	Sterimol/B2: 2.58865	Sterimol/B3: 3.57924
Sterimol/B4: 5.5788	Sterimol/L: 15.1743

Surface and Volume Properties
Accessible surface: 454.642	Positive charged surface: 303.918	Negative charged surface: 150.724	Volume: 230.75
Hydrophobic surface: 347.244	Hydrophilic surface: 107.398

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.