MMsINC Database Search


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MMsINC code: MMs02645876

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1cc(ccc1C)C)C=CC=C2

InChI:

InChI=1/C17H15N3O2/c1-11-6-7-12(2)14(9-11)19-16(21)13-10-18-15-5-3-4-8-20(15)17(13)22/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4289 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.12825	SlogP: 2.45004	Reactive groups: 0

Topological Properties
Globularity: 0.0191679	Sterimol/B1: 2.45226	Sterimol/B2: 2.54754	Sterimol/B3: 3.52237
Sterimol/B4: 7.11773	Sterimol/L: 16.2915

Surface and Volume Properties
Accessible surface: 512.555	Positive charged surface: 306.472	Negative charged surface: 206.083	Volume: 278.25
Hydrophobic surface: 436.038	Hydrophilic surface: 76.517

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.