MMsINC Database Search


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MMsINC code: MMs01901972

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1c(cc(nc1NCc1ccccc1)N\N=C(/C)\c1ccccc1)C

InChI:

InChI=1/C20H21N5/c1-15-13-19(25-24-16(2)18-11-7-4-8-12-18)23-20(22-15)21-14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H2,21,22,23,25)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8133 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -5.00668	SlogP: 4.49962	Reactive groups: 0

Topological Properties
Globularity: 0.0433253	Sterimol/B1: 2.0809	Sterimol/B2: 3.61738	Sterimol/B3: 3.61781
Sterimol/B4: 11.9078	Sterimol/L: 16.207

Surface and Volume Properties
Accessible surface: 646.588	Positive charged surface: 388.692	Negative charged surface: 257.897	Volume: 342.125
Hydrophobic surface: 564.668	Hydrophilic surface: 81.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.