MMsINC Database Search


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MMsINC code: MMs00075961

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)C)-c2ccccc2)cc1

InChI:

InChI=1/C18H17N3O/c1-13-12-17(20-15-8-10-16(22-2)11-9-15)21-18(19-13)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3242 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.26875	SlogP: 4.20422	Reactive groups: 0

Topological Properties
Globularity: 0.034252	Sterimol/B1: 2.62437	Sterimol/B2: 2.75612	Sterimol/B3: 3.24612
Sterimol/B4: 9.41637	Sterimol/L: 14.4404

Surface and Volume Properties
Accessible surface: 549.405	Positive charged surface: 348.003	Negative charged surface: 195.563	Volume: 294
Hydrophobic surface: 497.334	Hydrophilic surface: 52.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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.