MMsINC Database Search


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MMsINC code: MMs01365417

Type: Neutral
Formula: C₁₅H₂₀N₄O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCCOC

InChI:

InChI=1/C15H20N4O3/c1-22-9-5-8-17-12-13(16)19(15(21)18-14(12)20)10-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-10,16H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8937 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -2.29798	SlogP: 0.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0656751	Sterimol/B1: 3.13312	Sterimol/B2: 4.09883	Sterimol/B3: 4.30233
Sterimol/B4: 5.58515	Sterimol/L: 17.4092

Surface and Volume Properties
Accessible surface: 551.996	Positive charged surface: 402.067	Negative charged surface: 149.929	Volume: 288.5
Hydrophobic surface: 388.24	Hydrophilic surface: 163.756

Pharmacophoric Properties
Hydrogen bond donors: 3	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.