MMsINC Database Search


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MMsINC code: MMs02351448

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(Nc1ccccc1)NCc1ccc(cc1)-c1c(nc(nc1N)N)C

InChI:

InChI=1/C19H20N6O/c1-12-16(17(20)25-18(21)23-12)14-9-7-13(8-10-14)11-22-19(26)24-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H2,22,24,26)(H4,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8106 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -5.19348	SlogP: 3.20452	Reactive groups: 0

Topological Properties
Globularity: 0.0347098	Sterimol/B1: 2.13554	Sterimol/B2: 2.86121	Sterimol/B3: 4.45138
Sterimol/B4: 6.85785	Sterimol/L: 21.0986

Surface and Volume Properties
Accessible surface: 632.642	Positive charged surface: 421.786	Negative charged surface: 209.17	Volume: 334
Hydrophobic surface: 397.534	Hydrophilic surface: 235.108

Pharmacophoric Properties
Hydrogen bond donors: 4	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.