MMsINC Database Search


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MMsINC code: MMs02824272

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(C(O)c1ccccc1)C)C

InChI:

InChI=1/C17H21N5O3/c1-10(13(23)11-8-6-5-7-9-11)18-16-19-14-12(20(16)2)15(24)22(4)17(25)21(14)3/h5-10,13,23H,1-4H3,(H,18,19)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2443 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.9791	SlogP: 2.0506	Reactive groups: 0

Topological Properties
Globularity: 0.188303	Sterimol/B1: 2.37243	Sterimol/B2: 2.46177	Sterimol/B3: 6.72576
Sterimol/B4: 7.48103	Sterimol/L: 14.2872

Surface and Volume Properties
Accessible surface: 580.03	Positive charged surface: 420.159	Negative charged surface: 159.871	Volume: 322.125
Hydrophobic surface: 433.577	Hydrophilic surface: 146.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.