MMsINC Database Search


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MMsINC code: MMs01730383

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)C(C)(C)C

InChI:

InChI=1/C18H21N5O/c1-11-13(12-7-5-6-8-14(12)20-11)10-19-23-17(24)15-9-16(22-21-15)18(2,3)4/h5-10,20H,1-4H3,(H,21,22)(H,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2774 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.6491	SlogP: 3.26082	Reactive groups: 0

Topological Properties
Globularity: 0.0173188	Sterimol/B1: 2.35353	Sterimol/B2: 3.49662	Sterimol/B3: 3.60587
Sterimol/B4: 7.38103	Sterimol/L: 19.5404

Surface and Volume Properties
Accessible surface: 610.514	Positive charged surface: 372.541	Negative charged surface: 232.158	Volume: 320.125
Hydrophobic surface: 404.936	Hydrophilic surface: 205.578

Pharmacophoric Properties
Hydrogen bond donors: 4	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.