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MMsINC code: MMs01001675

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1NN=C(c2c1cccc2)CC=1CN(CCC=1)C

InChI:

InChI=1/C15H17N3O/c1-18-8-4-5-11(10-18)9-14-12-6-2-3-7-13(12)15(19)17-16-14/h2-3,5-7H,4,8-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8413 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.51743	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.110812	Sterimol/B1: 2.12452	Sterimol/B2: 3.8451	Sterimol/B3: 5.02918
Sterimol/B4: 5.33382	Sterimol/L: 14.2376

Surface and Volume Properties
Accessible surface: 486.97	Positive charged surface: 355.325	Negative charged surface: 131.645	Volume: 253.875
Hydrophobic surface: 377.87	Hydrophilic surface: 109.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01001676
CHEMDIV-ZINC06723767