MMsINC Database Search


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MMsINC code: MMs01008967

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C1N(C=Cc2nc(ncc12)NCc1cccnc1)Cc1cccnc1

InChI:

InChI=1/C19H16N6O/c26-18-16-12-23-19(22-11-14-3-1-6-20-9-14)24-17(16)5-8-25(18)13-15-4-2-7-21-10-15/h1-10,12H,11,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2156 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -2.29349	SlogP: 3.0382	Reactive groups: 0

Topological Properties
Globularity: 0.05701	Sterimol/B1: 3.60941	Sterimol/B2: 3.79097	Sterimol/B3: 3.84694
Sterimol/B4: 5.02926	Sterimol/L: 19.061

Surface and Volume Properties
Accessible surface: 601.362	Positive charged surface: 435.143	Negative charged surface: 166.219	Volume: 322.5
Hydrophobic surface: 475.742	Hydrophilic surface: 125.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.