MMsINC Database Search


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MMsINC code: MMs01655053

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

O=C(N1CCN(CC1)C(=O)CNC(=O)N)c1ccccc1

InChI:

InChI=1/C14H18N4O3/c15-14(21)16-10-12(19)17-6-8-18(9-7-17)13(20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8846 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -1.76022	SlogP: -0.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0536213	Sterimol/B1: 2.35236	Sterimol/B2: 3.12495	Sterimol/B3: 3.57048
Sterimol/B4: 6.83309	Sterimol/L: 16.0907

Surface and Volume Properties
Accessible surface: 525.976	Positive charged surface: 354.19	Negative charged surface: 171.786	Volume: 270.375
Hydrophobic surface: 323.829	Hydrophilic surface: 202.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.