MMsINC Database Search


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MMsINC code: MMs01930114

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₃

SMILES:

Clc1ccccc1C1=NOC(C1)CN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

InChI=1/C17H16ClN5O3/c1-21-9-19-15-14(21)16(24)23(17(25)22(15)2)8-10-7-13(20-26-10)11-5-3-4-6-12(11)18/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6757 kcal/mol

Physical Properties
Molecular Weight: 373.8 g/mol	logS: -3.78018	SlogP: 2.6379	Reactive groups: 0

Topological Properties
Globularity: 0.0484239	Sterimol/B1: 1.969	Sterimol/B2: 3.13605	Sterimol/B3: 4.32684
Sterimol/B4: 7.99304	Sterimol/L: 17.967

Surface and Volume Properties
Accessible surface: 589.329	Positive charged surface: 391.774	Negative charged surface: 197.555	Volume: 325
Hydrophobic surface: 482.742	Hydrophilic surface: 106.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.