MMsINC Database Search


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MMsINC code: MMs01833224

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NC(C)c1ccccc1)C)C)C

InChI:

InChI=1/C20H21N5/c1-12-10-13(2)21-19-18(12)20-22-14(3)11-17(25(20)24-19)23-15(4)16-8-6-5-7-9-16/h5-11,15,23H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.666 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -5.74032	SlogP: 4.39884	Reactive groups: 0

Topological Properties
Globularity: 0.0454386	Sterimol/B1: 2.97927	Sterimol/B2: 4.33263	Sterimol/B3: 4.69972
Sterimol/B4: 7.30044	Sterimol/L: 16.2039

Surface and Volume Properties
Accessible surface: 618.962	Positive charged surface: 371.447	Negative charged surface: 242.228	Volume: 333
Hydrophobic surface: 533.875	Hydrophilic surface: 85.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.