MMsINC Database Search


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MMsINC code: MMs00354776

Type: Neutral
Formula: C₂₁H₁₆N₆O

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C21H16N6O/c1-28-18-11-10-13-6-2-3-7-14(13)16(18)12-22-26-21-24-20-19(25-27-21)15-8-4-5-9-17(15)23-20/h2-12H,1H3,(H2,23,24,26,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.606 kcal/mol

Physical Properties
Molecular Weight: 368.4 g/mol	logS: -7.30247	SlogP: 4.1139	Reactive groups: 0

Topological Properties
Globularity: 0.00134438	Sterimol/B1: 1.969	Sterimol/B2: 2.3728	Sterimol/B3: 2.37632
Sterimol/B4: 8.12164	Sterimol/L: 20.46

Surface and Volume Properties
Accessible surface: 633.167	Positive charged surface: 384.803	Negative charged surface: 230.466	Volume: 344.625
Hydrophobic surface: 497.288	Hydrophilic surface: 135.879

Pharmacophoric Properties
Hydrogen bond donors: 3	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.