MMsINC Database Search


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MMsINC code: MMs00134493

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1cc(ccc1)C1=NNC(=Nc2c1cccc2)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.321 kcal/mol

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

Topological Properties
Globularity: 0.0902954	Sterimol/B1: 2.91271	Sterimol/B2: 3.2881	Sterimol/B3: 4.21743
Sterimol/B4: 8.05681	Sterimol/L: 14.3933

Surface and Volume Properties
Accessible surface: 529.018	Positive charged surface: 362.438	Negative charged surface: 166.58	Volume: 286
Hydrophobic surface: 453.006	Hydrophilic surface: 76.012

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.