MMsINC Database Search


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MMsINC code: MMs02710572

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NCC(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H20N4O2/c1-13-15(14-7-3-4-8-16(14)22-13)11-21-23-19(24)12-20-17-9-5-6-10-18(17)25-2/h3-11,20,22H,12H2,1-2H3,(H,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.383 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.01472	SlogP: 3.04712	Reactive groups: 0

Topological Properties
Globularity: 0.00366833	Sterimol/B1: 2.37269	Sterimol/B2: 2.51151	Sterimol/B3: 2.60194
Sterimol/B4: 7.39749	Sterimol/L: 20.2428

Surface and Volume Properties
Accessible surface: 633.207	Positive charged surface: 415.807	Negative charged surface: 211.585	Volume: 329.5
Hydrophobic surface: 508.999	Hydrophilic surface: 124.208

Pharmacophoric Properties
Hydrogen bond donors: 3	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.