MMsINC Database Search


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MMsINC code: MMs01810747

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NCc1ccccc1)C)C)C

InChI:

InChI=1/C19H19N5/c1-12-9-13(2)21-18-17(12)19-22-14(3)10-16(24(19)23-18)20-11-15-7-5-4-6-8-15/h4-10,20H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.281 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.41311	SlogP: 4.00874	Reactive groups: 0

Topological Properties
Globularity: 0.0423283	Sterimol/B1: 3.61399	Sterimol/B2: 3.62148	Sterimol/B3: 4.98243
Sterimol/B4: 7.27079	Sterimol/L: 16.1473

Surface and Volume Properties
Accessible surface: 602.837	Positive charged surface: 366.801	Negative charged surface: 230.748	Volume: 319.5
Hydrophobic surface: 526.688	Hydrophilic surface: 76.149

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.