MMsINC Database Search


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MMsINC code: MMs00706274

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(\N=C(\Nc1ccc(cc1)C)/Nc1nc(cc(n1)C)C)CC

InChI:

InChI=1/C17H21N5O/c1-5-15(23)21-17(20-14-8-6-11(2)7-9-14)22-16-18-12(3)10-13(4)19-16/h6-10H,5H2,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3881 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -4.54856	SlogP: 3.21846	Reactive groups: 0

Topological Properties
Globularity: 0.0260612	Sterimol/B1: 2.17867	Sterimol/B2: 2.40463	Sterimol/B3: 3.18536
Sterimol/B4: 10.6479	Sterimol/L: 15.9171

Surface and Volume Properties
Accessible surface: 592.89	Positive charged surface: 386.305	Negative charged surface: 206.585	Volume: 310
Hydrophobic surface: 492.168	Hydrophilic surface: 100.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.