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MMsINC code: MMs01604541

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)NCc1ccccc1)C)C

InChI:

InChI=1/C17H19N5O3/c1-11(15(23)18-9-12-7-5-4-6-8-12)22-10-19-14-13(22)16(24)21(3)17(25)20(14)2/h4-8,10-11H,9H2,1-3H3,(H,18,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.81463 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.95601	SlogP: 1.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0575699	Sterimol/B1: 2.27245	Sterimol/B2: 3.31232	Sterimol/B3: 5.61083
Sterimol/B4: 6.30376	Sterimol/L: 17.7825

Surface and Volume Properties
Accessible surface: 593.888	Positive charged surface: 412.845	Negative charged surface: 181.044	Volume: 317
Hydrophobic surface: 447.403	Hydrophilic surface: 146.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01604542
ENAMINE-ZINC05263213