MMsINC Database Search


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MMsINC code: MMs02610549

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H17N5/c1-2-6-16(7-3-1)15-24-20-14-19(18-8-4-5-11-23-18)25-21(26-20)17-9-12-22-13-10-17/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)=61.0717 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.69672	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0391842	Sterimol/B1: 3.61718	Sterimol/B2: 3.61823	Sterimol/B3: 7.1212
Sterimol/B4: 7.45545	Sterimol/L: 16.4242

Surface and Volume Properties
Accessible surface: 626.601	Positive charged surface: 402.468	Negative charged surface: 219.008	Volume: 338.5
Hydrophobic surface: 535.831	Hydrophilic surface: 90.77

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.