MMsINC Database Search


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MMsINC code: MMs02709476

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C14H13N3O/c1-18-11-8-6-10(7-9-11)15-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1934 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.07702	SlogP: 3.3151	Reactive groups: 0

Topological Properties
Globularity: 0.0177303	Sterimol/B1: 2.53671	Sterimol/B2: 2.54153	Sterimol/B3: 2.81441
Sterimol/B4: 6.37109	Sterimol/L: 15.3599

Surface and Volume Properties
Accessible surface: 473.114	Positive charged surface: 309.646	Negative charged surface: 163.467	Volume: 233.5
Hydrophobic surface: 393.131	Hydrophilic surface: 79.983

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.