MMsINC Database Search


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MMsINC code: MMs02697468

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17-13(18)11-5-4-6-12(8-11)19-3/h4-8H,1-3H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4152 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.53663	SlogP: 2.35434	Reactive groups: 0

Topological Properties
Globularity: 0.00790239	Sterimol/B1: 2.04295	Sterimol/B2: 2.51218	Sterimol/B3: 2.51446
Sterimol/B4: 7.22199	Sterimol/L: 16.1905

Surface and Volume Properties
Accessible surface: 508.154	Positive charged surface: 340.623	Negative charged surface: 167.53	Volume: 252.75
Hydrophobic surface: 428.888	Hydrophilic surface: 79.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.