MMsINC Database Search


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MMsINC code: MMs00472183

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)N\N=C\c1cc2nccnc2cc1)C

InChI:

InChI=1/C17H21N5O3/c1-11(21-16(24)25-17(2,3)4)15(23)22-20-10-12-5-6-13-14(9-12)19-8-7-18-13/h5-11H,1-4H3,(H,21,24)(H,22,23)/b20-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.327 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.62768	SlogP: 1.9931	Reactive groups: 0

Topological Properties
Globularity: 0.0226683	Sterimol/B1: 2.18572	Sterimol/B2: 2.51751	Sterimol/B3: 4.69317
Sterimol/B4: 6.29906	Sterimol/L: 21.3355

Surface and Volume Properties
Accessible surface: 633.297	Positive charged surface: 435.712	Negative charged surface: 197.584	Volume: 328.125
Hydrophobic surface: 405.12	Hydrophilic surface: 228.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.