MMsINC Database Search


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MMsINC code: MMs02801399

Type: Neutral
Formula: C₂₀H₁₆N₆O₂

SMILES:

O=C1N(NC=2C1=C(N(Cc1cccnc1)C(=O)C=2)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16N6O2/c1-12-18-16(9-17(27)25(12)11-13-5-4-8-21-10-13)24-26(19(18)28)20-22-14-6-2-3-7-15(14)23-20/h2-10,24H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.242 kcal/mol

Physical Properties
Molecular Weight: 372.388 g/mol	logS: -4.23342	SlogP: 2.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0548766	Sterimol/B1: 2.28497	Sterimol/B2: 2.44622	Sterimol/B3: 5.83239
Sterimol/B4: 6.77545	Sterimol/L: 18.3189

Surface and Volume Properties
Accessible surface: 596.883	Positive charged surface: 365.354	Negative charged surface: 231.53	Volume: 334.875
Hydrophobic surface: 437.375	Hydrophilic surface: 159.508

Pharmacophoric Properties
Hydrogen bond donors: 3	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.