MMsINC Database Search


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MMsINC code: MMs02191740

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C\c1cc2c(cc1)cccc2)CCn1nnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1913 kcal/mol

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

Topological Properties
Globularity: 0.0328681	Sterimol/B1: 3.82426	Sterimol/B2: 4.02671	Sterimol/B3: 4.3151
Sterimol/B4: 4.60558	Sterimol/L: 21.4041

Surface and Volume Properties
Accessible surface: 634.565	Positive charged surface: 339.522	Negative charged surface: 283.972	Volume: 330.875
Hydrophobic surface: 495.245	Hydrophilic surface: 139.32

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.