MMsINC Database Search


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MMsINC code: MMs02255193

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1cc(\N=C\c2c3c(ncc2)cccc3)cc2c1cccc2

InChI:

InChI=1/C19H13N3/c1-3-7-18-14(5-1)11-16(13-22-18)21-12-15-9-10-20-19-8-4-2-6-17(15)19/h1-13H/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3964 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -4.4867	SlogP: 4.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0323881	Sterimol/B1: 2.26264	Sterimol/B2: 3.69174	Sterimol/B3: 3.83625
Sterimol/B4: 5.87915	Sterimol/L: 16.3776

Surface and Volume Properties
Accessible surface: 526.499	Positive charged surface: 313.142	Negative charged surface: 202.476	Volume: 279.875
Hydrophobic surface: 470.859	Hydrophilic surface: 55.64

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.