MMsINC Database Search


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MMsINC code: MMs01896558

Type: Neutral
Formula: C₁₃H₂₀N₄O₃

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C/NCCCN(C)C

InChI:

InChI=1/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9,14H,1,5-8H2,2-3H3,(H,15,18,20)/b10-9-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.68807 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -1.06679	SlogP: -0.324	Reactive groups: 0

Topological Properties
Globularity: 0.0366113	Sterimol/B1: 2.36342	Sterimol/B2: 3.85873	Sterimol/B3: 3.97544
Sterimol/B4: 6.97218	Sterimol/L: 15.9293

Surface and Volume Properties
Accessible surface: 544.804	Positive charged surface: 404.537	Negative charged surface: 140.267	Volume: 273.625
Hydrophobic surface: 341.732	Hydrophilic surface: 203.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01896560
IBS-ZINC04812944