MMsINC Database Search


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MMsINC code: MMs00786811

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C22H19N5O/c1-16(17-9-3-2-4-10-17)25-26-21(28)15-27-20-13-6-5-11-18(20)24-22(27)19-12-7-8-14-23-19/h2-14H,15H2,1H3,(H,26,28)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.617 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.58078	SlogP: 3.9051	Reactive groups: 0

Topological Properties
Globularity: 0.112161	Sterimol/B1: 2.04482	Sterimol/B2: 6.53701	Sterimol/B3: 7.01224
Sterimol/B4: 7.05712	Sterimol/L: 16.9498

Surface and Volume Properties
Accessible surface: 657.189	Positive charged surface: 381.725	Negative charged surface: 275.464	Volume: 359.125
Hydrophobic surface: 587.086	Hydrophilic surface: 70.103

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.