MMsINC Database Search


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MMsINC code: MMs02610602

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ncccn1)-c1cccnc1

InChI:

InChI=1/C19H14N6/c1-2-6-14(7-3-1)18-23-16(15-8-4-9-20-13-15)12-17(24-18)25-19-21-10-5-11-22-19/h1-13H,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9617 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -5.54662	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.00045897	Sterimol/B1: 2.18473	Sterimol/B2: 2.21299	Sterimol/B3: 2.4957
Sterimol/B4: 10.1905	Sterimol/L: 16.3762

Surface and Volume Properties
Accessible surface: 564.032	Positive charged surface: 354.242	Negative charged surface: 198.718	Volume: 312.75
Hydrophobic surface: 466.053	Hydrophilic surface: 97.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.