MMsINC Database Search


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MMsINC code: MMs00606646

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1ccc(cc1)\C=N\N=C1c2c(-c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6772 kcal/mol

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

Topological Properties
Globularity: 3.75838e-07	Sterimol/B1: 2.09769	Sterimol/B2: 2.1034	Sterimol/B3: 3.57518
Sterimol/B4: 7.57651	Sterimol/L: 16.1479

Surface and Volume Properties
Accessible surface: 531.614	Positive charged surface: 316.049	Negative charged surface: 204.039	Volume: 286.375
Hydrophobic surface: 473.15	Hydrophilic surface: 58.464

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.