MMsINC Database Search


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MMsINC code: MMs01749466

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1C)-c1ccc(cc1C)C

InChI:

InChI=1/C20H19N5/c1-13-8-9-18(15(3)10-13)25-20-16(11-23-25)19(21-12-22-20)24-17-7-5-4-6-14(17)2/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.136 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.77927	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0377231	Sterimol/B1: 3.03579	Sterimol/B2: 3.7795	Sterimol/B3: 3.9913
Sterimol/B4: 5.44332	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 593.987	Positive charged surface: 379.595	Negative charged surface: 209.207	Volume: 328.125
Hydrophobic surface: 534.027	Hydrophilic surface: 59.96

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.