MMsINC Database Search


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MMsINC code: MMs03589971

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)Cn1nc(cc1C)C

InChI:

InChI=1/C22H21N5O/c1-15-11-16(2)27(26-15)14-17-7-9-18(10-8-17)22(28)25-24-13-19-12-23-21-6-4-3-5-20(19)21/h3-13,23H,14H2,1-2H3,(H,25,28)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.38 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.55278	SlogP: 4.05984	Reactive groups: 0

Topological Properties
Globularity: 0.0467701	Sterimol/B1: 2.52814	Sterimol/B2: 2.73333	Sterimol/B3: 5.97755
Sterimol/B4: 6.82882	Sterimol/L: 20.5466

Surface and Volume Properties
Accessible surface: 679.122	Positive charged surface: 398.289	Negative charged surface: 275.19	Volume: 368.5
Hydrophobic surface: 526.923	Hydrophilic surface: 152.199

Pharmacophoric Properties
Hydrogen bond donors: 2	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.