MMsINC Database Search


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MMsINC code: MMs00118295

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C15H13N3O/c1-10(19)16-12-6-4-5-11(9-12)15-17-13-7-2-3-8-14(13)18-15/h2-9H,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1926 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.69969	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.00811064	Sterimol/B1: 2.4168	Sterimol/B2: 2.551	Sterimol/B3: 2.61914
Sterimol/B4: 7.84116	Sterimol/L: 15.2992

Surface and Volume Properties
Accessible surface: 486.788	Positive charged surface: 282.865	Negative charged surface: 203.923	Volume: 244.125
Hydrophobic surface: 399.086	Hydrophilic surface: 87.702

Pharmacophoric Properties
Hydrogen bond donors: 3	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.