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MMsINC code: MMs02587562

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NC(C)c1[nH]c2c(n1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-13(18-20-15-9-5-6-10-16(15)21-18)19-17(22)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,19,22)(H,20,21)/b12-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3266 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.38346	SlogP: 3.549	Reactive groups: 0

Topological Properties
Globularity: 0.0286917	Sterimol/B1: 2.11506	Sterimol/B2: 2.36765	Sterimol/B3: 4.38164
Sterimol/B4: 7.31581	Sterimol/L: 18.4722

Surface and Volume Properties
Accessible surface: 571.216	Positive charged surface: 323.616	Negative charged surface: 247.6	Volume: 292.25
Hydrophobic surface: 468.829	Hydrophilic surface: 102.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.