MMsINC Database Search


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MMsINC code: MMs00134494

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1cc(ccc1)C1=NNC(=Nc2c1cccc2)c1cccnc1

InChI:

InChI=1/C18H13N5/c1-2-8-16-15(7-1)17(13-5-3-9-19-11-13)22-23-18(21-16)14-6-4-10-20-12-14/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.939 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -3.3617	SlogP: 2.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0794517	Sterimol/B1: 2.93088	Sterimol/B2: 3.32421	Sterimol/B3: 3.97396
Sterimol/B4: 8.11518	Sterimol/L: 14.9044

Surface and Volume Properties
Accessible surface: 528.5	Positive charged surface: 359.937	Negative charged surface: 168.563	Volume: 288.625
Hydrophobic surface: 453.433	Hydrophilic surface: 75.067

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.