MMsINC Database Search


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MMsINC code: MMs01802231

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12nc(C)c(c1N=C(C)C(CC)=C2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-4-18-14(2)23-21-19(16-8-6-5-7-9-16)15(3)25-26(21)20(18)24-17-10-12-22-13-11-17/h5-13H,4H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.914 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.86996	SlogP: 5.05022	Reactive groups: 0

Topological Properties
Globularity: 0.120703	Sterimol/B1: 2.48526	Sterimol/B2: 2.73054	Sterimol/B3: 5.24805
Sterimol/B4: 8.79236	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 614.956	Positive charged surface: 398.488	Negative charged surface: 216.468	Volume: 344.125
Hydrophobic surface: 547.109	Hydrophilic surface: 67.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.