MMsINC Database Search


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MMsINC code: MMs02613422

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C20H15N5/c1-2-6-15(7-3-1)18-14-19(23-16-9-12-21-13-10-16)25-20(24-18)17-8-4-5-11-22-17/h1-14H,(H,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3997 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -4.75268	SlogP: 4.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0157939	Sterimol/B1: 2.71223	Sterimol/B2: 2.88476	Sterimol/B3: 4.8739
Sterimol/B4: 7.91246	Sterimol/L: 15.7659

Surface and Volume Properties
Accessible surface: 575.936	Positive charged surface: 360.072	Negative charged surface: 210.457	Volume: 316.375
Hydrophobic surface: 495.243	Hydrophilic surface: 80.693

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.