MMsINC Database Search


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MMsINC code: MMs02129786

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CNc1ccc(cc1)C)C

InChI:

InChI=1/C17H21N5O3/c1-11-4-6-12(7-5-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3053 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.55051	SlogP: 1.57272	Reactive groups: 0

Topological Properties
Globularity: 0.0475907	Sterimol/B1: 3.35496	Sterimol/B2: 4.17716	Sterimol/B3: 4.5783
Sterimol/B4: 5.42227	Sterimol/L: 18.9519

Surface and Volume Properties
Accessible surface: 603.494	Positive charged surface: 443.377	Negative charged surface: 160.117	Volume: 324.75
Hydrophobic surface: 478.894	Hydrophilic surface: 124.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.