MMsINC Database Search


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MMsINC code: MMs01319763

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

OCCNc1nc(cc(n1)C(=O)N)-c1ccccc1

InChI:

InChI=1/C13H14N4O2/c14-12(19)11-8-10(9-4-2-1-3-5-9)16-13(17-11)15-6-7-18/h1-5,8,18H,6-7H2,(H2,14,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6868 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -3.28362	SlogP: 0.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0130823	Sterimol/B1: 2.55154	Sterimol/B2: 2.76918	Sterimol/B3: 3.43109
Sterimol/B4: 7.41611	Sterimol/L: 14.6503

Surface and Volume Properties
Accessible surface: 494.035	Positive charged surface: 317.053	Negative charged surface: 171.446	Volume: 244.5
Hydrophobic surface: 286.449	Hydrophilic surface: 207.586

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: no related molecules available.