MMsINC Database Search


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MMsINC code: MMs01292072

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(c1cc(ccc1)C1n2c3c(nc2N=C(N1)N)cccc3)c1ccccc1

InChI:

InChI=1/C21H17N5O/c22-20-24-19(26-18-12-5-4-11-17(18)23-21(26)25-20)14-7-6-10-16(13-14)27-15-8-2-1-3-9-15/h1-13,19H,(H3,22,23,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3508 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -6.12458	SlogP: 4.0204	Reactive groups: 0

Topological Properties
Globularity: 0.0968786	Sterimol/B1: 2.50694	Sterimol/B2: 5.31186	Sterimol/B3: 5.56419
Sterimol/B4: 6.55184	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 600.115	Positive charged surface: 349.055	Negative charged surface: 251.06	Volume: 339.875
Hydrophobic surface: 451.631	Hydrophilic surface: 148.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.