MMsINC Database Search


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MMsINC code: MMs03106874

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1ncnc(-n2ccnc2)c1

InChI:

InChI=1/C14H10N4O2/c1-2-12-13(20-9-19-12)5-10(1)11-6-14(17-7-16-11)18-4-3-15-8-18/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4909 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -3.27137	SlogP: 2.058	Reactive groups: 0

Topological Properties
Globularity: 0.00445044	Sterimol/B1: 2.29669	Sterimol/B2: 2.68758	Sterimol/B3: 3.10516
Sterimol/B4: 6.38818	Sterimol/L: 16.5262

Surface and Volume Properties
Accessible surface: 467.871	Positive charged surface: 318.122	Negative charged surface: 144.213	Volume: 237.25
Hydrophobic surface: 308.471	Hydrophilic surface: 159.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.