MMsINC Database Search


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MMsINC code: MMs02627071

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccccc1Nc1nc(nc(c1)C)Nc1ccccc1OC

InChI:

InChI=1/C19H20N4O2/c1-13-12-18(21-14-8-4-6-10-16(14)24-2)23-19(20-13)22-15-9-5-7-11-17(15)25-3/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.549 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.85553	SlogP: 4.28942	Reactive groups: 0

Topological Properties
Globularity: 0.0259858	Sterimol/B1: 2.04915	Sterimol/B2: 2.14649	Sterimol/B3: 3.80487
Sterimol/B4: 10.0748	Sterimol/L: 17.0326

Surface and Volume Properties
Accessible surface: 612.669	Positive charged surface: 441.757	Negative charged surface: 170.912	Volume: 326.75
Hydrophobic surface: 548.298	Hydrophilic surface: 64.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.