MMsINC Database Search


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MMsINC code: MMs01733766

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c(ccc1)cccc2)CCn1nnc2c1cccc2

InChI:

InChI=1/C20H17N5O/c26-20(12-13-25-19-11-4-3-10-18(19)22-24-25)23-21-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11,14H,12-13H2,(H,23,26)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.968 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.99018	SlogP: 3.3913	Reactive groups: 0

Topological Properties
Globularity: 0.0415119	Sterimol/B1: 2.50755	Sterimol/B2: 4.23781	Sterimol/B3: 4.50633
Sterimol/B4: 7.5242	Sterimol/L: 19.214

Surface and Volume Properties
Accessible surface: 617.787	Positive charged surface: 332.88	Negative charged surface: 273.835	Volume: 331.5
Hydrophobic surface: 485.417	Hydrophilic surface: 132.37

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.