MMsINC Database Search


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MMsINC code: MMs00170533

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)CO)Nc1cc(ccc1)C)C

InChI:

InChI=1/C17H21N5O4/c1-10-5-4-6-11(7-10)18-16-19-14-13(22(16)8-12(24)9-23)15(25)21(3)17(26)20(14)2/h4-7,12,23-24H,8-9H2,1-3H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4649 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.97923	SlogP: 1.19652	Reactive groups: 0

Topological Properties
Globularity: 0.0440213	Sterimol/B1: 2.56659	Sterimol/B2: 3.61447	Sterimol/B3: 6.26724
Sterimol/B4: 7.02283	Sterimol/L: 16.0201

Surface and Volume Properties
Accessible surface: 603.676	Positive charged surface: 438.285	Negative charged surface: 165.391	Volume: 330.625
Hydrophobic surface: 432.7	Hydrophilic surface: 170.976

Pharmacophoric Properties
Hydrogen bond donors: 3	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.