MMsINC Database Search


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MMsINC code: MMs00765335

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(C)c(cc2n1)C)C)\N)c1ccccc1

InChI:

InChI=1/C19H19N5O/c1-11-9-15-13(3)21-19(22-16(15)10-12(11)2)24-18(20)23-17(25)14-7-5-4-6-8-14/h4-10H,1-3H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7589 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -6.39667	SlogP: 3.12206	Reactive groups: 0

Topological Properties
Globularity: 0.0155189	Sterimol/B1: 2.51657	Sterimol/B2: 2.93626	Sterimol/B3: 3.10916
Sterimol/B4: 7.9307	Sterimol/L: 16.7171

Surface and Volume Properties
Accessible surface: 568.534	Positive charged surface: 355.59	Negative charged surface: 207.517	Volume: 326
Hydrophobic surface: 414.59	Hydrophilic surface: 153.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.