MMsINC Database Search


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MMsINC code: MMs01900296

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1N\N=C\c1ccccc1)-c1cccnc1

InChI:

InChI=1/C20H15N5/c1-2-7-15(8-3-1)13-22-25-20-17-10-4-5-11-18(17)23-19(24-20)16-9-6-12-21-14-16/h1-14H,(H,23,24,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2746 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -5.49523	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 3.12218e-07	Sterimol/B1: 2.10007	Sterimol/B2: 2.10023	Sterimol/B3: 6.80787
Sterimol/B4: 7.23652	Sterimol/L: 15.7605

Surface and Volume Properties
Accessible surface: 591.995	Positive charged surface: 347.532	Negative charged surface: 233.391	Volume: 319.125
Hydrophobic surface: 504.999	Hydrophilic surface: 86.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.