MMsINC Database Search


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MMsINC code: MMs02344677

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(c2ccccc2)C(=O)NN1C(C(C)=C)(C)C

InChI:

InChI=1/C14H17N3O2/c1-10(2)14(3,4)17-13(19)16(12(18)15-17)11-8-6-5-7-9-11/h5-9H,1H2,2-4H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8654 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.8731	SlogP: 2.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0956465	Sterimol/B1: 2.80747	Sterimol/B2: 3.34173	Sterimol/B3: 4.64095
Sterimol/B4: 5.91008	Sterimol/L: 14.0151

Surface and Volume Properties
Accessible surface: 464.718	Positive charged surface: 261.171	Negative charged surface: 203.546	Volume: 254
Hydrophobic surface: 333.983	Hydrophilic surface: 130.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.