MMsINC Database Search


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MMsINC code: MMs01749391

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1cc(ccc1)CNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H14ClN5/c19-14-6-4-5-13(9-14)10-20-17-16-11-23-24(18(16)22-12-21-17)15-7-2-1-3-8-15/h1-9,11-12H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2703 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.66274	SlogP: 4.3474	Reactive groups: 0

Topological Properties
Globularity: 0.04181	Sterimol/B1: 3.66671	Sterimol/B2: 3.78881	Sterimol/B3: 4.76789
Sterimol/B4: 5.2768	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 589.675	Positive charged surface: 327.653	Negative charged surface: 255.999	Volume: 310.125
Hydrophobic surface: 509.827	Hydrophilic surface: 79.848

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.