MMsINC Database Search


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MMsINC code: MMs01938274

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n12ncc(c1N=C(C=C2NCc1cccnc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N5/c1-14-5-7-17(8-6-14)18-13-23-25-19(10-15(2)24-20(18)25)22-12-16-4-3-9-21-11-16/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)=111.883 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.44236	SlogP: 4.21412	Reactive groups: 0

Topological Properties
Globularity: 0.036483	Sterimol/B1: 3.47873	Sterimol/B2: 3.71608	Sterimol/B3: 4.07148
Sterimol/B4: 6.26291	Sterimol/L: 19.3172

Surface and Volume Properties
Accessible surface: 622.319	Positive charged surface: 415.048	Negative charged surface: 207.271	Volume: 329
Hydrophobic surface: 561.249	Hydrophilic surface: 61.07

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.