MMsINC Database Search


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MMsINC code: MMs01820753

Type: Neutral
Formula: C₁₅H₁₄N₆O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1n[nH]c(c1)C)CC(=O)N

InChI:

InChI=1/C15H14N6O3/c1-8-6-10(18-17-8)14(23)20-19-13-9-4-2-3-5-11(9)21(15(13)24)7-12(16)22/h2-6H,7H2,1H3,(H2,16,22)(H,17,18)(H,20,23)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.006 kcal/mol

Physical Properties
Molecular Weight: 326.316 g/mol	logS: -3.2628	SlogP: -0.31588	Reactive groups: 0

Topological Properties
Globularity: 0.0174696	Sterimol/B1: 2.82281	Sterimol/B2: 3.3671	Sterimol/B3: 5.34899
Sterimol/B4: 6.09165	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 568.972	Positive charged surface: 337.515	Negative charged surface: 231.457	Volume: 289.5
Hydrophobic surface: 296.662	Hydrophilic surface: 272.31

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