MMsINC Database Search


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MMsINC code: MMs00109447

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)N1CCCCC1)C

InChI:

InChI=1/C16H23N5O2/c1-11(2)10-21-12-13(18(3)16(23)19(4)14(12)22)17-15(21)20-8-6-5-7-9-20/h1,5-10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1142 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -2.48481	SlogP: 2.3577	Reactive groups: 0

Topological Properties
Globularity: 0.114391	Sterimol/B1: 2.55686	Sterimol/B2: 2.75028	Sterimol/B3: 4.65719
Sterimol/B4: 8.45464	Sterimol/L: 14.7246

Surface and Volume Properties
Accessible surface: 542.212	Positive charged surface: 425.515	Negative charged surface: 116.696	Volume: 308.375
Hydrophobic surface: 415.293	Hydrophilic surface: 126.919

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.