MMsINC Database Search


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MMsINC code: MMs00089033

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C(C)C)N1CCCCC1)C

InChI:

InChI=1/C16H23N5O2/c1-11(2)7-10-21-12-13(19(3)16(23)18-14(12)22)17-15(21)20-8-5-4-6-9-20/h7H,4-6,8-10H2,1-3H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0901 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -3.23465	SlogP: 2.4056	Reactive groups: 0

Topological Properties
Globularity: 0.12244	Sterimol/B1: 2.36498	Sterimol/B2: 2.85091	Sterimol/B3: 4.78571
Sterimol/B4: 9.77482	Sterimol/L: 12.647

Surface and Volume Properties
Accessible surface: 554.085	Positive charged surface: 425.714	Negative charged surface: 128.371	Volume: 308.5
Hydrophobic surface: 407.816	Hydrophilic surface: 146.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.