MMsINC Database Search


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MMsINC code: MMs02325719

Type: Neutral
Formula: C₁₈H₁₄N₆O₂

SMILES:

Oc1ccc(cc1)-c1nc2c(nc1-c1ccc(O)cc1)nc(nc2N)N

InChI:

InChI=1/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-3-7-12(26)8-4-10)13(21-15)9-1-5-11(25)6-2-9/h1-8,25-26H,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1059 kcal/mol

Physical Properties
Molecular Weight: 346.35 g/mol	logS: -5.24522	SlogP: 2.3294	Reactive groups: 0

Topological Properties
Globularity: 0.0510431	Sterimol/B1: 2.45479	Sterimol/B2: 3.10051	Sterimol/B3: 3.7686
Sterimol/B4: 8.18744	Sterimol/L: 14.6737

Surface and Volume Properties
Accessible surface: 566.178	Positive charged surface: 370.235	Negative charged surface: 191.711	Volume: 306.5
Hydrophobic surface: 237.3	Hydrophilic surface: 328.878

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.