MMsINC Database Search


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MMsINC code: MMs02620922

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O1CCN(CC1)C1=NC(CC(O)=N1)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H20N4O3/c21-14-10-13(15(22)17-11-12-4-2-1-3-5-12)18-16(19-14)20-6-8-23-9-7-20/h1-5,13H,6-11H2,(H,17,22)(H,18,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0025 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.16117	SlogP: 0.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0457317	Sterimol/B1: 3.10245	Sterimol/B2: 3.80924	Sterimol/B3: 4.7807
Sterimol/B4: 5.50196	Sterimol/L: 18.015

Surface and Volume Properties
Accessible surface: 584.718	Positive charged surface: 422.506	Negative charged surface: 162.213	Volume: 301
Hydrophobic surface: 431.733	Hydrophilic surface: 152.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.