MMsINC Database Search


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MMsINC code: MMs01935751

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n12ncc(c1N=C(C)C(C)=C2NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-14-15(2)24-20-18(17-8-4-3-5-9-17)13-23-25(20)19(14)22-12-16-7-6-10-21-11-16/h3-11,13,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.547 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -3.98539	SlogP: 4.2958	Reactive groups: 0

Topological Properties
Globularity: 0.0516627	Sterimol/B1: 2.81109	Sterimol/B2: 3.40073	Sterimol/B3: 3.83009
Sterimol/B4: 7.75211	Sterimol/L: 18.335

Surface and Volume Properties
Accessible surface: 605.879	Positive charged surface: 407.623	Negative charged surface: 198.256	Volume: 329.125
Hydrophobic surface: 566.45	Hydrophilic surface: 39.429

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.