MMsINC Database Search


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MMsINC code: MMs01554691

Type: Neutral
Formula: C₁₈H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)Nc1ccc(cc1)C(=O)C)C)C

InChI:

InChI=1/C18H19N5O4/c1-10(16(25)20-13-7-5-12(6-8-13)11(2)24)23-9-19-15-14(23)17(26)22(4)18(27)21(15)3/h5-10H,1-4H3,(H,20,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3917 kcal/mol

Physical Properties
Molecular Weight: 369.381 g/mol	logS: -3.32424	SlogP: 2.0227	Reactive groups: 0

Topological Properties
Globularity: 0.1045	Sterimol/B1: 2.06419	Sterimol/B2: 3.88443	Sterimol/B3: 5.46442
Sterimol/B4: 7.60922	Sterimol/L: 17.4092

Surface and Volume Properties
Accessible surface: 621.222	Positive charged surface: 414.851	Negative charged surface: 206.371	Volume: 335.125
Hydrophobic surface: 438.65	Hydrophilic surface: 182.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.