MMsINC Database Search


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MMsINC code: MMs00614737

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1ccc(cc1)\C=N\N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N3/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)22-21-15-16-11-13-20-14-12-16/h1-15H/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3667 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.30146	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0255227	Sterimol/B1: 2.75183	Sterimol/B2: 2.98737	Sterimol/B3: 3.36288
Sterimol/B4: 8.1362	Sterimol/L: 15.7966

Surface and Volume Properties
Accessible surface: 538.171	Positive charged surface: 336.803	Negative charged surface: 201.368	Volume: 293.125
Hydrophobic surface: 489.475	Hydrophilic surface: 48.696

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.