MMsINC Database Search


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MMsINC code: MMs00838389

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)c1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H17N3O/c1-12(17-19-14-9-5-6-10-15(14)20-17)18-16(21)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1769 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.93911	SlogP: 3.07827	Reactive groups: 0

Topological Properties
Globularity: 0.0640677	Sterimol/B1: 2.19266	Sterimol/B2: 2.88077	Sterimol/B3: 4.18575
Sterimol/B4: 6.02566	Sterimol/L: 17.8128

Surface and Volume Properties
Accessible surface: 552.344	Positive charged surface: 337.385	Negative charged surface: 214.959	Volume: 281.5
Hydrophobic surface: 459.912	Hydrophilic surface: 92.432

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.