MMsINC Database Search


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MMsINC code: MMs02349769

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O=C1NC(=NC(=C1)C)\N=C(/Nc1ccc(cc1)CCCC)\N

InChI:

InChI=1/C16H21N5O/c1-3-4-5-12-6-8-13(9-7-12)19-15(17)21-16-18-11(2)10-14(22)20-16/h6-10H,3-5H2,1-2H3,(H4,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.94672 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -5.08671	SlogP: 2.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0297038	Sterimol/B1: 2.4942	Sterimol/B2: 4.24255	Sterimol/B3: 4.83928
Sterimol/B4: 5.11968	Sterimol/L: 18.9225

Surface and Volume Properties
Accessible surface: 578.956	Positive charged surface: 396.116	Negative charged surface: 182.84	Volume: 298.25
Hydrophobic surface: 392.033	Hydrophilic surface: 186.923

Pharmacophoric Properties
Hydrogen bond donors: 3	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.