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MMsINC code: MMs01001680

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1NN=C(c2c1cccc2)CC=1CCN(CC=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1146 kcal/mol

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

Topological Properties
Globularity: 0.069034	Sterimol/B1: 3.4173	Sterimol/B2: 3.49355	Sterimol/B3: 4.22015
Sterimol/B4: 4.83798	Sterimol/L: 15.2516

Surface and Volume Properties
Accessible surface: 483.503	Positive charged surface: 353.736	Negative charged surface: 129.767	Volume: 254
Hydrophobic surface: 370.207	Hydrophilic surface: 113.296

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

MMs01001681
CHEMDIV-ZINC06723777