MMsINC Database Search


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MMsINC code: MMs01606406

Type: Neutral
Formula: C₁₅H₁₄N₆O₂

SMILES:

O=C(NNC(=O)Cc1nc2c(n1C)cccc2)c1nccnc1

InChI:

InChI=1/C15H14N6O2/c1-21-12-5-3-2-4-10(12)18-13(21)8-14(22)19-20-15(23)11-9-16-6-7-17-11/h2-7,9H,8H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.723 kcal/mol

Physical Properties
Molecular Weight: 310.317 g/mol	logS: -1.42704	SlogP: 0.72617	Reactive groups: 0

Topological Properties
Globularity: 0.0638387	Sterimol/B1: 2.10871	Sterimol/B2: 2.44247	Sterimol/B3: 5.74705
Sterimol/B4: 6.01374	Sterimol/L: 17.8184

Surface and Volume Properties
Accessible surface: 564.341	Positive charged surface: 393.09	Negative charged surface: 171.251	Volume: 281.625
Hydrophobic surface: 404.312	Hydrophilic surface: 160.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.