MMsINC Database Search


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MMsINC code: MMs00922635

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

[nH]1c-2c(CCc3n(ncc-23)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c1-2-6-13(7-3-1)22-18-11-10-15-14-8-4-5-9-17(14)21-19(15)16(18)12-20-22/h1-9,12,21H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9092 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.59569	SlogP: 4.11914	Reactive groups: 0

Topological Properties
Globularity: 0.0293015	Sterimol/B1: 2.94811	Sterimol/B2: 3.14722	Sterimol/B3: 3.2777
Sterimol/B4: 5.82623	Sterimol/L: 16.7656

Surface and Volume Properties
Accessible surface: 516.946	Positive charged surface: 308.212	Negative charged surface: 204.001	Volume: 282.25
Hydrophobic surface: 478.292	Hydrophilic surface: 38.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.