MMsINC Database Search


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MMsINC code: MMs02610786

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C21H17N5/c1-2-4-16(5-3-1)15-24-20-14-19(17-6-10-22-11-7-17)25-21(26-20)18-8-12-23-13-9-18/h1-14H,15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5125 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.72792	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0400903	Sterimol/B1: 3.6172	Sterimol/B2: 3.61794	Sterimol/B3: 6.59681
Sterimol/B4: 7.87713	Sterimol/L: 16.5806

Surface and Volume Properties
Accessible surface: 622.128	Positive charged surface: 406.494	Negative charged surface: 205.102	Volume: 334.875
Hydrophobic surface: 530.159	Hydrophilic surface: 91.969

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.