MMsINC Database Search


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MMsINC code: MMs00213108

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

O=C/1N(c2cc(ccc2)C)C(=N\C\1=C\C(OC)=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C19H19N5O3/c1-11-6-5-7-14(8-11)24-17(26)15(10-16(25)27-4)22-19(24)23-18-20-12(2)9-13(3)21-18/h5-10H,1-4H3,(H,20,21,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9691 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -5.36182	SlogP: 2.27346	Reactive groups: 0

Topological Properties
Globularity: 0.0671751	Sterimol/B1: 2.20206	Sterimol/B2: 5.64416	Sterimol/B3: 5.78578
Sterimol/B4: 7.88805	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 633.689	Positive charged surface: 422.438	Negative charged surface: 211.251	Volume: 340.125
Hydrophobic surface: 520.915	Hydrophilic surface: 112.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.