MMsINC Database Search


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MMsINC code: MMs01807102

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1ccccc1-n1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3

InChI:

InChI=1/C21H20ClN5O/c1-3-12(2)24-21(28)17-18-20(26-15-10-6-5-9-14(15)25-18)27(19(17)23)16-11-7-4-8-13(16)22/h4-12H,3,23H2,1-2H3,(H,24,28)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.569 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -6.13902	SlogP: 4.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0842344	Sterimol/B1: 2.95572	Sterimol/B2: 4.09245	Sterimol/B3: 5.64301
Sterimol/B4: 9.7772	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 656.658	Positive charged surface: 370.231	Negative charged surface: 286.427	Volume: 366.125
Hydrophobic surface: 509.182	Hydrophilic surface: 147.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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.