MMsINC Database Search


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MMsINC code: MMs02050031

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

O=C(C(=O)NCc1nnnn1-c1cc(C)c(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N6O2/c1-12-7-8-14(9-13(12)2)26-18(23-24-25-26)11-22-20(28)19(27)16-10-21-17-6-4-3-5-15(16)17/h3-10,21H,11H2,1-2H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.505 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -4.36827	SlogP: 2.52594	Reactive groups: 0

Topological Properties
Globularity: 0.0708753	Sterimol/B1: 2.06822	Sterimol/B2: 4.00924	Sterimol/B3: 4.56364
Sterimol/B4: 9.41589	Sterimol/L: 18.1585

Surface and Volume Properties
Accessible surface: 631.031	Positive charged surface: 306.637	Negative charged surface: 284.554	Volume: 348.125
Hydrophobic surface: 465.629	Hydrophilic surface: 165.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.