MMsINC Database Search


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MMsINC code: MMs03085983

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O1C(C(C)c2c3c([nH]c2)cccc3)C(=O)N=C1NC

InChI:

InChI=1/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9918 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.79189	SlogP: 1.7722	Reactive groups: 0

Topological Properties
Globularity: 0.0592049	Sterimol/B1: 2.2847	Sterimol/B2: 3.9061	Sterimol/B3: 4.93604
Sterimol/B4: 5.24	Sterimol/L: 15.3003

Surface and Volume Properties
Accessible surface: 477.583	Positive charged surface: 309.526	Negative charged surface: 164.138	Volume: 245.5
Hydrophobic surface: 324.55	Hydrophilic surface: 153.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.