MMsINC Database Search


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MMsINC code: MMs00553167

Type: Neutral
Formula: C₁₉H₁₈N₆O₃

SMILES:

O(C)c1cc(cc(OC)c1O)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3C

InChI:

InChI=1/C19H18N6O3/c1-10-5-4-6-12-15(10)21-18-16(12)23-25-19(22-18)24-20-9-11-7-13(27-2)17(26)14(8-11)28-3/h4-9,26H,1-3H3,(H2,21,22,24,25)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.203 kcal/mol

Physical Properties
Molecular Weight: 378.392 g/mol	logS: -5.27349	SlogP: 2.98332	Reactive groups: 0

Topological Properties
Globularity: 0.00401477	Sterimol/B1: 2.47976	Sterimol/B2: 2.51604	Sterimol/B3: 2.71456
Sterimol/B4: 7.8167	Sterimol/L: 20.0388

Surface and Volume Properties
Accessible surface: 659.733	Positive charged surface: 456.813	Negative charged surface: 197.108	Volume: 345.625
Hydrophobic surface: 459.374	Hydrophilic surface: 200.359

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.