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MMsINC code: MMs00292299

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

o1cccc1CNC(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.398 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.09321	SlogP: 2.21347	Reactive groups: 0

Topological Properties
Globularity: 0.050778	Sterimol/B1: 2.42812	Sterimol/B2: 3.12804	Sterimol/B3: 3.52658
Sterimol/B4: 7.73419	Sterimol/L: 15.05

Surface and Volume Properties
Accessible surface: 539.15	Positive charged surface: 307.251	Negative charged surface: 227.718	Volume: 278.25
Hydrophobic surface: 393.807	Hydrophilic surface: 145.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00292300
ASINEX-ZINC03894433