MMsINC Database Search


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MMsINC code: MMs01432444

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N)CCCCC

InChI:

InChI=1/C14H17N3O2/c1-2-3-6-9-17-14(19)11-8-5-4-7-10(11)12(16-17)13(15)18/h4-5,7-8H,2-3,6,9H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.296 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.92344	SlogP: 1.522	Reactive groups: 0

Topological Properties
Globularity: 0.0466128	Sterimol/B1: 2.55477	Sterimol/B2: 3.74918	Sterimol/B3: 4.58078
Sterimol/B4: 6.1112	Sterimol/L: 15.4728

Surface and Volume Properties
Accessible surface: 499.174	Positive charged surface: 335.93	Negative charged surface: 163.244	Volume: 251
Hydrophobic surface: 334.547	Hydrophilic surface: 164.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.