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MMsINC code: MMs01884564

Type: Neutral
Formula: C₁₉H₂₃N₇O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)CC(=O)N)C

InChI:

InChI=1/C19H23N7O3/c1-23-16-15(17(28)22-19(23)29)26(11-13-5-3-2-4-6-13)18(21-16)25-9-7-24(8-10-25)12-14(20)27/h2-6H,7-12H2,1H3,(H2,20,27)(H,22,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8485 kcal/mol

Physical Properties
Molecular Weight: 397.439 g/mol	logS: -3.41666	SlogP: 0.1047	Reactive groups: 0

Topological Properties
Globularity: 0.117649	Sterimol/B1: 2.30446	Sterimol/B2: 2.64723	Sterimol/B3: 4.91104
Sterimol/B4: 10.762	Sterimol/L: 16.3505

Surface and Volume Properties
Accessible surface: 628.311	Positive charged surface: 454.042	Negative charged surface: 174.268	Volume: 360.375
Hydrophobic surface: 382.062	Hydrophilic surface: 246.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01884565
IBS-ZINC04316493