MMsINC Database Search


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MMsINC code: MMs00431971

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

Oc1ccccc1-c1nc(N\N=C\c2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C20H15N5O/c26-18-10-4-2-8-16(18)19-23-17-9-3-1-7-15(17)20(24-19)25-22-13-14-6-5-11-21-12-14/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)=105.341 kcal/mol

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

Topological Properties
Globularity: 0.00131565	Sterimol/B1: 2.13631	Sterimol/B2: 2.14911	Sterimol/B3: 2.56224
Sterimol/B4: 11.6315	Sterimol/L: 15.6539

Surface and Volume Properties
Accessible surface: 593.739	Positive charged surface: 361.138	Negative charged surface: 221.53	Volume: 324.375
Hydrophobic surface: 486.792	Hydrophilic surface: 106.947

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.