MMsINC Database Search


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MMsINC code: MMs01021979

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)Nc1ncccc1

InChI:

InChI=1/C15H13N3O2/c1-10-5-6-13-11(8-10)12(18-20-13)9-15(19)17-14-4-2-3-7-16-14/h2-8H,9H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5124 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.58933	SlogP: 2.71239	Reactive groups: 0

Topological Properties
Globularity: 0.108488	Sterimol/B1: 2.25627	Sterimol/B2: 2.57377	Sterimol/B3: 5.05092
Sterimol/B4: 7.24439	Sterimol/L: 14.8007

Surface and Volume Properties
Accessible surface: 506.18	Positive charged surface: 303.716	Negative charged surface: 198.525	Volume: 251.75
Hydrophobic surface: 425.046	Hydrophilic surface: 81.134

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.