MMsINC Database Search


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MMsINC code: MMs02758985

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C16H15N3O/c1-11-18-15-8-5-13(9-16(15)19-11)17-10-12-3-6-14(20-2)7-4-12/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7943 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.77199	SlogP: 3.63052	Reactive groups: 0

Topological Properties
Globularity: 0.0183052	Sterimol/B1: 2.53296	Sterimol/B2: 2.75485	Sterimol/B3: 3.22948
Sterimol/B4: 5.05903	Sterimol/L: 18.6639

Surface and Volume Properties
Accessible surface: 536.48	Positive charged surface: 352.307	Negative charged surface: 184.173	Volume: 266
Hydrophobic surface: 460.389	Hydrophilic surface: 76.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.