MMsINC Database Search


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MMsINC code: MMs03109989

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2NC)cc1

InChI:

InChI=1/C16H15N3O/c1-17-16-14-9-12(6-7-15(14)18-10-19-16)11-4-3-5-13(8-11)20-2/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4681 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.7189	SlogP: 3.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0061517	Sterimol/B1: 2.37495	Sterimol/B2: 2.37651	Sterimol/B3: 2.5566
Sterimol/B4: 7.57148	Sterimol/L: 15.6213

Surface and Volume Properties
Accessible surface: 499.876	Positive charged surface: 343.477	Negative charged surface: 139.792	Volume: 261.125
Hydrophobic surface: 406.63	Hydrophilic surface: 93.246

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.