MMsINC Database Search


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MMsINC code: MMs01226780

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

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

InChI:

InChI=1/C16H15N3O/c1-11(17-16(20)12-7-3-2-4-8-12)15-18-13-9-5-6-10-14(13)19-15/h2-11H,1H3,(H,17,20)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.372 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.87764	SlogP: 3.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0423526	Sterimol/B1: 2.18237	Sterimol/B2: 2.35854	Sterimol/B3: 4.23472
Sterimol/B4: 7.0187	Sterimol/L: 16.2041

Surface and Volume Properties
Accessible surface: 518.844	Positive charged surface: 297.141	Negative charged surface: 221.703	Volume: 261.25
Hydrophobic surface: 426.236	Hydrophilic surface: 92.608

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.