MMsINC Database Search


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MMsINC code: MMs02711078

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C(NNC(=O)Nc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15(12-11-13-7-3-1-4-8-13)18-19-16(21)17-14-9-5-2-6-10-14/h1-12H,(H,18,20)(H2,17,19,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8616 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.9864	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.00910082	Sterimol/B1: 2.6093	Sterimol/B2: 2.90896	Sterimol/B3: 3.02967
Sterimol/B4: 6.09133	Sterimol/L: 18.6183

Surface and Volume Properties
Accessible surface: 544.941	Positive charged surface: 285.052	Negative charged surface: 259.889	Volume: 271.5
Hydrophobic surface: 424.53	Hydrophilic surface: 120.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.