MMsINC Database Search


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MMsINC code: MMs01895531

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C(\C)/c1ccccc1)C

InChI:

InChI=1/C17H21N5O/c1-13-12-16(19-17(18-13)22-8-10-23-11-9-22)21-20-14(2)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,18,19,21)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.463 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -3.66121	SlogP: 2.45772	Reactive groups: 0

Topological Properties
Globularity: 0.0380518	Sterimol/B1: 2.0056	Sterimol/B2: 2.96964	Sterimol/B3: 3.32455
Sterimol/B4: 9.34837	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 589.707	Positive charged surface: 421.724	Negative charged surface: 167.983	Volume: 310.5
Hydrophobic surface: 521.107	Hydrophilic surface: 68.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.