MMsINC Database Search


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MMsINC code: MMs02332515

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C

InChI:

InChI=1/C14H14N4O4/c1-8(13(21)16-7-12(19)20)17-14(22)11-6-15-9-4-2-3-5-10(9)18-11/h2-6,8H,7H2,1H3,(H,16,21)(H,17,22)(H,19,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3529 kcal/mol

Physical Properties
Molecular Weight: 302.29 g/mol	logS: -1.47875	SlogP: -0.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0272876	Sterimol/B1: 2.29815	Sterimol/B2: 2.85494	Sterimol/B3: 4.17241
Sterimol/B4: 6.28305	Sterimol/L: 18.2918

Surface and Volume Properties
Accessible surface: 549.211	Positive charged surface: 338.37	Negative charged surface: 210.841	Volume: 268.75
Hydrophobic surface: 295.105	Hydrophilic surface: 254.106

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02332516
NCID-ZINC01703489