MMsINC Database Search


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MMsINC code: MMs01910009

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(Nc1ccccc1C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C20H15N3O/c1-13-7-2-3-9-15(13)23-20(24)14-8-6-12-18-19(14)22-17-11-5-4-10-16(17)21-18/h2-12H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.077 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -4.63002	SlogP: 4.34372	Reactive groups: 0

Topological Properties
Globularity: 0.0154145	Sterimol/B1: 2.23249	Sterimol/B2: 3.52787	Sterimol/B3: 4.61239
Sterimol/B4: 6.43722	Sterimol/L: 16.4031

Surface and Volume Properties
Accessible surface: 554.8	Positive charged surface: 314.82	Negative charged surface: 239.98	Volume: 302.75
Hydrophobic surface: 485.865	Hydrophilic surface: 68.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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.