MMsINC Database Search


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MMsINC code: MMs02658839

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(cnc12)-c1ccccc1)C

InChI:

InChI=1/C14H12N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-8-10(16-12)9-6-4-3-5-7-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1291 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -2.069	SlogP: 1.7854	Reactive groups: 0

Topological Properties
Globularity: 0.0080022	Sterimol/B1: 2.09962	Sterimol/B2: 2.43343	Sterimol/B3: 2.52077
Sterimol/B4: 6.90443	Sterimol/L: 15.0144

Surface and Volume Properties
Accessible surface: 468.218	Positive charged surface: 312.914	Negative charged surface: 150.467	Volume: 245.625
Hydrophobic surface: 352.419	Hydrophilic surface: 115.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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.