MMsINC Database Search


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MMsINC code: MMs00283576

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C14H17N3O3/c1-17(2)8-7-15-13(19)11-12(18)9-5-3-4-6-10(9)16-14(11)20/h3-6H,7-8H2,1-2H3,(H,15,19)(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9194 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.96932	SlogP: 0.5856	Reactive groups: 0

Topological Properties
Globularity: 0.043638	Sterimol/B1: 2.50857	Sterimol/B2: 2.81368	Sterimol/B3: 4.77145
Sterimol/B4: 5.8203	Sterimol/L: 16.7134

Surface and Volume Properties
Accessible surface: 517.268	Positive charged surface: 365.304	Negative charged surface: 151.964	Volume: 261.625
Hydrophobic surface: 373.971	Hydrophilic surface: 143.297

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

MMs00283577
ASINEX-ZINC03015511