MMsINC Database Search


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MMsINC code: MMs01939480

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n12ncc(c1N=C(C=C2Nc1ccncc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N5/c1-13-3-5-15(6-4-13)17-12-21-24-18(11-14(2)22-19(17)24)23-16-7-9-20-10-8-16/h3-12H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.083 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.49832	SlogP: 4.27002	Reactive groups: 0

Topological Properties
Globularity: 0.0720926	Sterimol/B1: 3.63971	Sterimol/B2: 3.71468	Sterimol/B3: 3.91074
Sterimol/B4: 6.93369	Sterimol/L: 16.9026

Surface and Volume Properties
Accessible surface: 580.154	Positive charged surface: 393.709	Negative charged surface: 186.445	Volume: 313.5
Hydrophobic surface: 523.766	Hydrophilic surface: 56.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.