MMsINC Database Search


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MMsINC code: MMs01606289

Type: Neutral
Formula: C₁₈H₁₆N₈O₂

SMILES:

O=C(NNC(=O)Cc1nc2c(n1C)cccc2)c1cc(-n2nnnc2)ccc1

InChI:

InChI=1/C18H16N8O2/c1-25-15-8-3-2-7-14(15)20-16(25)10-17(27)21-22-18(28)12-5-4-6-13(9-12)26-11-19-23-24-26/h2-9,11H,10H2,1H3,(H,21,27)(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3276 kcal/mol

Physical Properties
Molecular Weight: 376.38 g/mol	logS: -3.45885	SlogP: 0.91187	Reactive groups: 0

Topological Properties
Globularity: 0.0387822	Sterimol/B1: 2.05283	Sterimol/B2: 2.60471	Sterimol/B3: 5.9989
Sterimol/B4: 6.04896	Sterimol/L: 20.9977

Surface and Volume Properties
Accessible surface: 638.772	Positive charged surface: 338.211	Negative charged surface: 267.072	Volume: 337.5
Hydrophobic surface: 469.598	Hydrophilic surface: 169.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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.