MMsINC Database Search


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MMsINC code: MMs00145392

Type: Neutral
Formula: C₂₁H₁₈ClN₅O₂

SMILES:

Clc1ncccc1NC(=O)c1nn2c(N=C(C=C2C)c2ccc(OCC)cc2)c1

InChI:

InChI=1/C21H18ClN5O2/c1-3-29-15-8-6-14(7-9-15)17-11-13(2)27-19(24-17)12-18(26-27)21(28)25-16-5-4-10-23-20(16)22/h4-12H,3H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.497 kcal/mol

Physical Properties
Molecular Weight: 407.861 g/mol	logS: -5.26521	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.00630624	Sterimol/B1: 2.75132	Sterimol/B2: 3.22316	Sterimol/B3: 3.63007
Sterimol/B4: 6.23254	Sterimol/L: 23.3796

Surface and Volume Properties
Accessible surface: 696.594	Positive charged surface: 385.402	Negative charged surface: 311.192	Volume: 371.125
Hydrophobic surface: 571.381	Hydrophilic surface: 125.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.