MMsINC Database Search


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MMsINC code: MMs00729562

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)c1cccnc1N1CCCC1

InChI:

InChI=1/C16H17N3O/c20-16(18-13-7-2-1-3-8-13)14-9-6-10-17-15(14)19-11-4-5-12-19/h1-3,6-10H,4-5,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.353 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.88778	SlogP: 2.9341	Reactive groups: 0

Topological Properties
Globularity: 0.0628077	Sterimol/B1: 3.22102	Sterimol/B2: 3.29415	Sterimol/B3: 3.55104
Sterimol/B4: 7.43647	Sterimol/L: 13.9891

Surface and Volume Properties
Accessible surface: 513.359	Positive charged surface: 358.54	Negative charged surface: 154.818	Volume: 267.625
Hydrophobic surface: 467.638	Hydrophilic surface: 45.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.