MMsINC Database Search


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MMsINC code: MMs01606317

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1n[nH]c2c1cccc2

InChI:

InChI=1/C14H16N4O2/c15-13(19)9-5-7-18(8-6-9)14(20)12-10-3-1-2-4-11(10)16-17-12/h1-4,9H,5-8H2,(H2,15,19)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7458 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.44808	SlogP: 0.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0389783	Sterimol/B1: 2.61309	Sterimol/B2: 2.85399	Sterimol/B3: 3.90462
Sterimol/B4: 5.39947	Sterimol/L: 15.9843

Surface and Volume Properties
Accessible surface: 487.704	Positive charged surface: 325.169	Negative charged surface: 156.599	Volume: 250.625
Hydrophobic surface: 309.391	Hydrophilic surface: 178.313

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.