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MMsINC code: MMs01567823

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C17H19N5O3/c1-4-11-6-5-7-12(8-11)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h5-8,10H,4,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2842 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.6739	SlogP: 1.99237	Reactive groups: 0

Topological Properties
Globularity: 0.0757037	Sterimol/B1: 3.5266	Sterimol/B2: 4.60606	Sterimol/B3: 4.60748
Sterimol/B4: 5.45044	Sterimol/L: 17.841

Surface and Volume Properties
Accessible surface: 591.484	Positive charged surface: 435.803	Negative charged surface: 155.68	Volume: 320.125
Hydrophobic surface: 450.578	Hydrophilic surface: 140.906

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

MMs01567824
ENAMINE-ZINC04938848