MMsINC Database Search


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MMsINC code: MMs01753558

Type: Neutral
Formula: C₁₈H₁₄N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H14N6O/c25-18(13-7-3-1-4-8-13)23-22-16-15-11-21-24(17(15)20-12-19-16)14-9-5-2-6-10-14/h1-12H,(H,23,25)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.693 kcal/mol

Physical Properties
Molecular Weight: 330.351 g/mol	logS: -5.03137	SlogP: 2.5724	Reactive groups: 0

Topological Properties
Globularity: 0.00647352	Sterimol/B1: 2.53831	Sterimol/B2: 2.82318	Sterimol/B3: 3.67778
Sterimol/B4: 5.20285	Sterimol/L: 19.7918

Surface and Volume Properties
Accessible surface: 584.043	Positive charged surface: 332.849	Negative charged surface: 245.059	Volume: 307.875
Hydrophobic surface: 458.734	Hydrophilic surface: 125.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.