MMsINC Database Search


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MMsINC code: MMs00174161

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)N1CCC(CC1)C)C

InChI:

InChI=1/C16H23N5O2/c1-5-8-21-12-13(18(3)16(23)19(4)14(12)22)17-15(21)20-9-6-11(2)7-10-20/h5,11H,1,6-10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5203 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -2.98308	SlogP: 2.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0796897	Sterimol/B1: 3.6116	Sterimol/B2: 3.62655	Sterimol/B3: 5.13176
Sterimol/B4: 6.49012	Sterimol/L: 15.6086

Surface and Volume Properties
Accessible surface: 562.64	Positive charged surface: 442.53	Negative charged surface: 120.11	Volume: 307.5
Hydrophobic surface: 400.659	Hydrophilic surface: 161.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.