MMsINC Database Search


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MMsINC code: MMs01081878

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H13N3O/c1-10-6-8-11(9-7-10)14(19)18-15-16-12-4-2-3-5-13(12)17-15/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8956 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.85023	SlogP: 3.12362	Reactive groups: 0

Topological Properties
Globularity: 0.00258599	Sterimol/B1: 2.10322	Sterimol/B2: 2.51218	Sterimol/B3: 3.76236
Sterimol/B4: 4.12723	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 491.411	Positive charged surface: 271.819	Negative charged surface: 219.592	Volume: 246
Hydrophobic surface: 393.933	Hydrophilic surface: 97.478

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.