MMsINC Database Search


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MMsINC code: MMs01733078

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C20H17N5O/c1-13-6-8-14(9-7-13)18-10-19(24-23-18)20(26)25-22-12-15-11-21-17-5-3-2-4-16(15)17/h2-12,21H,1H3,(H,23,24)(H,25,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8017 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.28611	SlogP: 3.63032	Reactive groups: 0

Topological Properties
Globularity: 0.00111815	Sterimol/B1: 2.10511	Sterimol/B2: 2.51211	Sterimol/B3: 4.09606
Sterimol/B4: 5.51454	Sterimol/L: 21.1639

Surface and Volume Properties
Accessible surface: 627.236	Positive charged surface: 344.757	Negative charged surface: 277.175	Volume: 331.625
Hydrophobic surface: 440.332	Hydrophilic surface: 186.904

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.