MMsINC Database Search


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MMsINC code: MMs01935433

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12nc(CC)c(c1N=C(C=C2NCc1cccnc1)C)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-3-18-20(17-9-5-4-6-10-17)21-24-15(2)12-19(26(21)25-18)23-14-16-8-7-11-22-13-16/h4-13,23H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.268 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.4836	SlogP: 4.46807	Reactive groups: 0

Topological Properties
Globularity: 0.0586397	Sterimol/B1: 2.44472	Sterimol/B2: 2.80358	Sterimol/B3: 4.35905
Sterimol/B4: 9.78977	Sterimol/L: 18.2581

Surface and Volume Properties
Accessible surface: 638.38	Positive charged surface: 428.877	Negative charged surface: 209.503	Volume: 346.875
Hydrophobic surface: 559.728	Hydrophilic surface: 78.652

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.