MMsINC Database Search


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MMsINC code: MMs00796517

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

Oc1ccccc1\C=N\Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H15N5O/c26-18-10-4-1-6-14(18)13-22-25-20-16-8-2-3-9-17(16)23-19(24-20)15-7-5-11-21-12-15/h1-13,26H,(H,23,24,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.839 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -5.13328	SlogP: 3.8434	Reactive groups: 0

Topological Properties
Globularity: 0.00132747	Sterimol/B1: 2.10217	Sterimol/B2: 2.19591	Sterimol/B3: 5.30208
Sterimol/B4: 8.72403	Sterimol/L: 15.8001

Surface and Volume Properties
Accessible surface: 589.614	Positive charged surface: 361.565	Negative charged surface: 216.978	Volume: 324.25
Hydrophobic surface: 482.575	Hydrophilic surface: 107.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.