MMsINC Database Search


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MMsINC code: MMs03699629

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)NCC)C

InChI:

InChI=1/C16H19N5O/c1-4-17-13-9-8-12-15(19-13)21(5-2)14-11(7-6-10-18-14)16(22)20(12)3/h6-10H,4-5H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9907 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.22303	SlogP: 2.6564	Reactive groups: 0

Topological Properties
Globularity: 0.164271	Sterimol/B1: 3.51474	Sterimol/B2: 4.19539	Sterimol/B3: 4.91303
Sterimol/B4: 6.2493	Sterimol/L: 14.7258

Surface and Volume Properties
Accessible surface: 536.542	Positive charged surface: 397.638	Negative charged surface: 138.905	Volume: 289.25
Hydrophobic surface: 409.1	Hydrophilic surface: 127.442

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.