MMsINC Database Search


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MMsINC code: MMs02645651

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1cc(ccc1)\C=N\N=C1c2c(-c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.669 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -5.08234	SlogP: 3.9335	Reactive groups: 0

Topological Properties
Globularity: 3.23504e-07	Sterimol/B1: 2.09781	Sterimol/B2: 2.10293	Sterimol/B3: 3.57035
Sterimol/B4: 7.61083	Sterimol/L: 16.1498

Surface and Volume Properties
Accessible surface: 528.208	Positive charged surface: 309.751	Negative charged surface: 206.932	Volume: 285.375
Hydrophobic surface: 470.155	Hydrophilic surface: 58.053

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.