MMsINC Database Search


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MMsINC code: MMs01582552

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1OC)/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C17H18N4O2/c1-11(12-8-9-15(22-2)16(10-12)23-3)20-21-17-18-13-6-4-5-7-14(13)19-17/h4-10H,1-3H3,(H2,18,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4355 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.43527	SlogP: 3.4162	Reactive groups: 0

Topological Properties
Globularity: 0.00599257	Sterimol/B1: 1.969	Sterimol/B2: 2.37678	Sterimol/B3: 2.51199
Sterimol/B4: 8.92724	Sterimol/L: 18.7038

Surface and Volume Properties
Accessible surface: 585.67	Positive charged surface: 407.115	Negative charged surface: 178.555	Volume: 302.5
Hydrophobic surface: 483.738	Hydrophilic surface: 101.932

Pharmacophoric Properties
Hydrogen bond donors: 3	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.