MMsINC Database Search


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MMsINC code: MMs01993046

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=C1N(CNc2ncccc2)C(=O)c2c1ccnc2

InChI:

InChI=1/C13H10N4O2/c18-12-9-4-6-14-7-10(9)13(19)17(12)8-16-11-3-1-2-5-15-11/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7899 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -1.02601	SlogP: 1.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0947712	Sterimol/B1: 2.81516	Sterimol/B2: 3.1828	Sterimol/B3: 4.3343
Sterimol/B4: 5.6171	Sterimol/L: 13.9307

Surface and Volume Properties
Accessible surface: 446.501	Positive charged surface: 307.9	Negative charged surface: 138.601	Volume: 227.375
Hydrophobic surface: 309.072	Hydrophilic surface: 137.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.