MMsINC Database Search


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MMsINC code: MMs01670900

Type: Neutral
Formula: C₁₆H₂₁N₅O₄

SMILES:

O(C(=O)CNC(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C)CC

InChI:

InChI=1/C16H21N5O4/c1-4-21-10(3)18-12-8-11(6-7-13(12)21)15(23)19-20-16(24)17-9-14(22)25-5-2/h6-8H,4-5,9H2,1-3H3,(H,19,23)(H2,17,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2636 kcal/mol

Physical Properties
Molecular Weight: 347.375 g/mol	logS: -3.02531	SlogP: 1.13812	Reactive groups: 1

Topological Properties
Globularity: 0.014705	Sterimol/B1: 2.04486	Sterimol/B2: 2.59193	Sterimol/B3: 3.84856
Sterimol/B4: 8.58019	Sterimol/L: 18.8045

Surface and Volume Properties
Accessible surface: 637.345	Positive charged surface: 409.521	Negative charged surface: 227.824	Volume: 323.25
Hydrophobic surface: 394.15	Hydrophilic surface: 243.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.