MMsINC Database Search


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MMsINC code: MMs01734414

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)N1CCCCCC1)C

InChI:

InChI=1/C16H23N5O2/c1-4-9-21-12-13(18(2)16(23)19(3)14(12)22)17-15(21)20-10-7-5-6-8-11-20/h4H,1,5-11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6234 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -2.66963	SlogP: 2.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0584416	Sterimol/B1: 1.98946	Sterimol/B2: 2.69123	Sterimol/B3: 3.63251
Sterimol/B4: 8.44646	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 533.283	Positive charged surface: 420.685	Negative charged surface: 112.598	Volume: 304.375
Hydrophobic surface: 391.354	Hydrophilic surface: 141.929

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.