MMsINC Database Search


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MMsINC code: MMs01752650

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

[nH]1c2c(nc1-c1ccncc1)cc(cc2)\C=N\c1ccncc1

InChI:

InChI=1/C18H13N5/c1-2-16-17(23-18(22-16)14-3-7-19-8-4-14)11-13(1)12-21-15-5-9-20-10-6-15/h1-12H,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0923 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -3.8987	SlogP: 3.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0114397	Sterimol/B1: 2.5383	Sterimol/B2: 2.98838	Sterimol/B3: 3.10476
Sterimol/B4: 5.81778	Sterimol/L: 18.6833

Surface and Volume Properties
Accessible surface: 558.768	Positive charged surface: 388.654	Negative charged surface: 170.115	Volume: 290.25
Hydrophobic surface: 478.476	Hydrophilic surface: 80.292

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.