MMsINC Database Search


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MMsINC code: MMs02210688

Type: Neutral
Formula: C₁₉H₁₈N₆O₂

SMILES:

O(C)c1cc(ccc1OC)/C(=N\Nc1nc2[nH]c3c(c2nn1)cccc3)/C

InChI:

InChI=1/C19H18N6O2/c1-11(12-8-9-15(26-2)16(10-12)27-3)22-24-19-21-18-17(23-25-19)13-6-4-5-7-14(13)20-18/h4-10H,1-3H3,(H2,20,21,24,25)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.935 kcal/mol

Physical Properties
Molecular Weight: 362.393 g/mol	logS: -5.78113	SlogP: 3.3594	Reactive groups: 0

Topological Properties
Globularity: 0.00398169	Sterimol/B1: 1.969	Sterimol/B2: 2.37663	Sterimol/B3: 2.5121
Sterimol/B4: 8.95706	Sterimol/L: 20.9058

Surface and Volume Properties
Accessible surface: 639.818	Positive charged surface: 421.441	Negative charged surface: 211.969	Volume: 337.75
Hydrophobic surface: 501.02	Hydrophilic surface: 138.798

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.