MMsINC Database Search


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MMsINC code: MMs01963223

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1cnc2n(c(C)c(c2c1NCc1cccnc1)C)-c1cccnc1

InChI:

InChI=1/C19H18N6/c1-13-14(2)25(16-6-4-8-21-11-16)19-17(13)18(23-12-24-19)22-10-15-5-3-7-20-9-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.399 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -3.36577	SlogP: 3.70584	Reactive groups: 0

Topological Properties
Globularity: 0.0507566	Sterimol/B1: 2.72208	Sterimol/B2: 3.42357	Sterimol/B3: 3.78402
Sterimol/B4: 7.7033	Sterimol/L: 18.3124

Surface and Volume Properties
Accessible surface: 592.108	Positive charged surface: 428.321	Negative charged surface: 157.981	Volume: 324.625
Hydrophobic surface: 490.578	Hydrophilic surface: 101.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.