MMsINC Database Search


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MMsINC code: MMs00566105

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CCO)c1ccc(cc1)C)C

InChI:

InChI=1/C19H21N5O3/c1-11-5-7-13(8-6-11)14-12(2)24-15-16(20-18(24)23(14)9-10-25)21(3)19(27)22(4)17(15)26/h5-8,25H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0291 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -4.04988	SlogP: 1.99132	Reactive groups: 0

Topological Properties
Globularity: 0.0497629	Sterimol/B1: 3.29723	Sterimol/B2: 3.78009	Sterimol/B3: 3.79017
Sterimol/B4: 6.54459	Sterimol/L: 16.9125

Surface and Volume Properties
Accessible surface: 606.56	Positive charged surface: 448.621	Negative charged surface: 157.94	Volume: 342.375
Hydrophobic surface: 464.896	Hydrophilic surface: 141.664

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.