MMsINC Database Search


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MMsINC code: MMs03036648

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(NNC(=C)c1cc(N)ccc1)c1ccccc1C

InChI:

InChI=1/C16H17N3O/c1-11-6-3-4-9-15(11)16(20)19-18-12(2)13-7-5-8-14(17)10-13/h3-10,18H,2,17H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.88 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.75278	SlogP: 2.48252	Reactive groups: 1

Topological Properties
Globularity: 0.00277567	Sterimol/B1: 2.07671	Sterimol/B2: 2.27919	Sterimol/B3: 2.49238
Sterimol/B4: 6.80658	Sterimol/L: 16.9297

Surface and Volume Properties
Accessible surface: 517.8	Positive charged surface: 291.364	Negative charged surface: 226.435	Volume: 270.25
Hydrophobic surface: 379.741	Hydrophilic surface: 138.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: no related molecules available.