MMsINC Database Search


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MMsINC code: MMs03271880

Type: Neutral
Formula: C₁₈H₁₄N₆O₃

SMILES:

O=C1N(NC(C)=C1N=Nc1c2c(ccc1)C(=O)NNC2=O)c1ccccc1

InChI:

InChI=1/C18H14N6O3/c1-10-15(18(27)24(23-10)11-6-3-2-4-7-11)20-19-13-9-5-8-12-14(13)17(26)22-21-16(12)25/h2-9,23H,1H3,(H,21,25)(H,22,26)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.53 kcal/mol

Physical Properties
Molecular Weight: 362.349 g/mol	logS: -4.38769	SlogP: 1.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0018248	Sterimol/B1: 2.09599	Sterimol/B2: 2.3688	Sterimol/B3: 2.51141
Sterimol/B4: 7.57728	Sterimol/L: 18.9258

Surface and Volume Properties
Accessible surface: 578.409	Positive charged surface: 330.394	Negative charged surface: 248.015	Volume: 318.75
Hydrophobic surface: 387.511	Hydrophilic surface: 190.898

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.