MMsINC Database Search


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MMsINC code: MMs00707813

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C16H19N5O2/c1-23-14-5-3-13(4-6-14)19-16(22)21-11-9-20(10-12-21)15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.865 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.74777	SlogP: 1.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0351663	Sterimol/B1: 2.59095	Sterimol/B2: 2.72968	Sterimol/B3: 4.59303
Sterimol/B4: 5.20292	Sterimol/L: 19.4576

Surface and Volume Properties
Accessible surface: 569.232	Positive charged surface: 450.125	Negative charged surface: 119.107	Volume: 297.375
Hydrophobic surface: 492.88	Hydrophilic surface: 76.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.