MMsINC Database Search


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MMsINC code: MMs02103132

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(C1CC1)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H15N3O2/c19-14(11-3-4-11)12-6-13(17-9-12)15(20)18-8-10-2-1-5-16-7-10/h1-2,5-7,9,11,17H,3-4,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4565 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.25068	SlogP: 2.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0387205	Sterimol/B1: 2.54968	Sterimol/B2: 2.60316	Sterimol/B3: 4.62161
Sterimol/B4: 5.52344	Sterimol/L: 16.9994

Surface and Volume Properties
Accessible surface: 527.617	Positive charged surface: 324.907	Negative charged surface: 202.711	Volume: 262.875
Hydrophobic surface: 337.686	Hydrophilic surface: 189.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.