MMsINC Database Search


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MMsINC code: MMs02870135

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC(NCC=C)=C1

InChI:

InChI=1/C14H15N3O2/c1-2-8-15-12-9-13(18)17(14(19)16-12)10-11-6-4-3-5-7-11/h2-7,9,15H,1,8,10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.79924 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.69289	SlogP: 1.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0892822	Sterimol/B1: 3.46623	Sterimol/B2: 3.74274	Sterimol/B3: 4.17795
Sterimol/B4: 4.90168	Sterimol/L: 15.7725

Surface and Volume Properties
Accessible surface: 490.836	Positive charged surface: 289.54	Negative charged surface: 201.296	Volume: 251
Hydrophobic surface: 317.598	Hydrophilic surface: 173.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.