MMsINC Database Search


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MMsINC code: MMs03417903

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

Oc1ccc(cc1CC=C)\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C16H15N3O2/c1-2-3-14-10-12(4-5-15(14)20)11-18-19-16(21)13-6-8-17-9-7-13/h2,4-11,20H,1,3H2,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8665 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.07622	SlogP: 2.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0150635	Sterimol/B1: 2.44543	Sterimol/B2: 3.25229	Sterimol/B3: 3.67017
Sterimol/B4: 5.66643	Sterimol/L: 18.4106

Surface and Volume Properties
Accessible surface: 546.15	Positive charged surface: 354.71	Negative charged surface: 191.441	Volume: 275.5
Hydrophobic surface: 374.576	Hydrophilic surface: 171.574

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.